1-(bromomethyl)-2-fluoro-4-methylbenzene;tert-butyl 4-cyano-4-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]piperidine-1-carboxylate;cyclohexanecarbonitrile;4-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]piperidine-4-carbonitrile;4-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-1-(2-pyrimidin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile;methane;2-pyrimidin-4-ylpyridine-3-carboxylic acid;hydrochloride

C88H106BrClF13N13O5 — CID 167611011

IUPAC1-(bromomethyl)-2-fluoro-4-methylbenzene;tert-butyl 4-cyano-4-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]piperidine-1-carboxylate;cyclohexanecarbonitrile;4-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]piperidine-4-carbonitrile;4-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-1-(2-pyrimidin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile;methane;2-pyrimidin-4-ylpyridine-3-carboxylic acid;hydrochloride
SMILESC.C.C.C.C.C.CC(C)(C)OC(=O)N1CCC(C#N)(Cc2ccc(C(F)(F)F)cc2F)CC1.Cc1ccc(CBr)c(F)c1.Cl.N#CC1(Cc2ccc(C(F)(F)F)cc2F)CCN(C(=O)c2cccnc2-c2ccncn2)CC1.N#CC1(Cc2ccc(C(F)(F)F)cc2F)CCNCC1.N#CC1CCCCC1.O=C(O)c1cccnc1-c1ccncn1
InChIInChI=1S/C24H19F4N5O.C19H22F4N2O2.C14H14F4N2.C10H7N3O2.C8H8BrF.C7H11N.6CH4.ClH/c25-19-12-17(24(26,27)28)4-3-16(19)13-23(14-29)6-10-33(11-7-23)22(34)18-2-1-8-31-21(18)20-5-9-30-15-32-20;1-17(2,3)27-16(26)25-8-6-18(12-24,7-9-25)11-13-4-5-14(10-15(13)20)19(21,22)23;15-12-7-11(14(16,17)18)2-1-10(12)8-13(9-19)3-5-20-6-4-13;14-10(15)7-2-1-4-12-9(7)8-3-5-11-6-13-8;1-6-2-3-7(5-9)8(10)4-6;8-6-7-4-2-1-3-5-7;;;;;;;/h1-5,8-9,12,15H,6-7,10-11,13H2;4-5,10H,6-9,11H2,1-3H3;1-2,7,20H,3-6,8H2;1-6H,(H,14,15);2-4H,5H2,1H3;7H,1-5H2;6*1H4;1H
InChIKeyMUVRCHBVIVEVQE-UHFFFAOYSA-N
MW1788.23 g/mol
LogP23.49
Rot. Bonds11

About 1-(bromomethyl)-2-fluoro-4-methylbenzene;tert-butyl 4-cyano-4-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]piperidine-1-carboxylate;cyclohexanecarbonitrile;4-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]piperidine-4-carbonitrile;4-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-1-(2-pyrimidin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile;methane;2-pyrimidin-4-ylpyridine-3-carboxylic acid;hydrochloride

1-(bromomethyl)-2-fluoro-4-methylbenzene;tert-butyl 4-cyano-4-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]piperidine-1-carboxylate;cyclohexanecarbonitrile;4-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]piperidine-4-carbonitrile;4-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-1-(2-pyrimidin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile;methane;2-pyrimidin-4-ylpyridine-3-carboxylic acid;hydrochloride (PubChem CID 167611011) has the molecular formula C88H106BrClF13N13O5 and a molecular weight of 1788.23 g/mol. Its IUPAC name is 1-(bromomethyl)-2-fluoro-4-methylbenzene;tert-butyl 4-cyano-4-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]piperidine-1-carboxylate;cyclohexanecarbonitrile;4-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]piperidine-4-carbonitrile;4-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-1-(2-pyrimidin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile;methane;2-pyrimidin-4-ylpyridine-3-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name1-(bromomethyl)-2-fluoro-4-methylbenzene;tert-butyl 4-cyano-4-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]piperidine-1-carboxylate;cyclohexanecarbonitrile;4-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]piperidine-4-carbonitrile;4-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-1-(2-pyrimidin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile;methane;2-pyrimidin-4-ylpyridine-3-carboxylic acid;hydrochloride
PubChem CID167611011
Molecular FormulaC88H106BrClF13N13O5
Molecular Weight1788.23 g/mol
Exact Mass1785.71
IUPAC Name1-(bromomethyl)-2-fluoro-4-methylbenzene;tert-butyl 4-cyano-4-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]piperidine-1-carboxylate;cyclohexanecarbonitrile;4-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]piperidine-4-carbonitrile;4-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-1-(2-pyrimidin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile;methane;2-pyrimidin-4-ylpyridine-3-carboxylic acid;hydrochloride
SMILESC.C.C.C.C.C.CC(C)(C)OC(=O)N1CCC(C#N)(Cc2ccc(C(F)(F)F)cc2F)CC1.Cc1ccc(CBr)c(F)c1.Cl.N#CC1(Cc2ccc(C(F)(F)F)cc2F)CCN(C(=O)c2cccnc2-c2ccncn2)CC1.N#CC1(Cc2ccc(C(F)(F)F)cc2F)CCNCC1.N#CC1CCCCC1.O=C(O)c1cccnc1-c1ccncn1
InChIInChI=1S/C24H19F4N5O.C19H22F4N2O2.C14H14F4N2.C10H7N3O2.C8H8BrF.C7H11N.6CH4.ClH/c25-19-12-17(24(26,27)28)4-3-16(19)13-23(14-29)6-10-33(11-7-23)22(34)18-2-1-8-31-21(18)20-5-9-30-15-32-20;1-17(2,3)27-16(26)25-8-6-18(12-24,7-9-25)11-13-4-5-14(10-15(13)20)19(21,22)23;15-12-7-11(14(16,17)18)2-1-10(12)8-13(9-19)3-5-20-6-4-13;14-10(15)7-2-1-4-12-9(7)8-3-5-11-6-13-8;1-6-2-3-7(5-9)8(10)4-6;8-6-7-4-2-1-3-5-7;;;;;;;/h1-5,8-9,12,15H,6-7,10-11,13H2;4-5,10H,6-9,11H2,1-3H3;1-2,7,20H,3-6,8H2;1-6H,(H,14,15);2-4H,5H2,1H3;7H,1-5H2;6*1H4;1H
InChIKeyMUVRCHBVIVEVQE-UHFFFAOYSA-N
XLogP23.49
TPSA271.68 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds11
Heavy Atoms121
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001788.23
LogP ≤ 523.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 1-(bromomethyl)-2-fluoro-4-methylbenzene;tert-butyl 4-cyano-4-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]piperidine-1-carboxylate;cyclohexanecarbonitrile;4-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]piperidine-4-carbonitrile;4-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-1-(2-pyrimidin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile;methane;2-pyrimidin-4-ylpyridine-3-carboxylic acid;hydrochloride with MolForge

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Related Compounds

4-(Bromomethyl)-1-fluoro-2-(trifluoromethyl)benzene;tert-butyl 4-cyano-4-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]piperidine-1-carboxylate;tert-butyl 4-cyanopiperidine-1-carboxylate;4-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]piperidine-4-carbonitrile;4-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-1-(2-pyrimidin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile;methane;2-pyrimidin-4-ylpyridine-3-carboxylic acid;hydrochloride
CID 167532651
2-(Bromomethyl)-1-fluoro-4-(trifluoromethyl)benzene;tert-butyl 4-cyanocyclohexane-1-carboxylate;tert-butyl 4-cyano-4-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]piperidine-1-carboxylate;4-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]piperidine-4-carbonitrile;4-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-1-(2-pyrimidin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile;methane;2-pyrimidin-4-ylpyridine-3-carboxylic acid;hydrochloride
CID 167537246
4-[(2,6-Difluoro-4-methylphenyl)methyl]piperidine-4-carbonitrile;4-[[2,6-difluoro-4-(trifluoromethyl)phenyl]methyl]-1-(2-pyridin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile;methane;2-pyridin-4-ylpyridine-3-carboxylic acid;hydrochloride
CID 167542608
1-(Bromomethyl)-2-fluoro-3-methylbenzene;tert-butyl 4-cyano-4-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]piperidine-1-carboxylate;tert-butyl 4-cyanopiperidine-1-carboxylate;4-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]piperidine-4-carbonitrile;4-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-1-(2-pyrimidin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile;methane;2-pyrimidin-4-ylpyridine-3-carboxylic acid;hydrochloride
CID 167576289
1-(Bromomethyl)-4-fluoro-2-(trifluoromethyl)benzene;tert-butyl 4-cyano-4-[(4-fluoro-2-methylphenyl)methyl]piperidine-1-carboxylate;tert-butyl 4-cyanopiperidine-1-carboxylate;4-[(4-fluoro-2-methylphenyl)methyl]piperidine-4-carbonitrile;4-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1-(2-pyrimidin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile;methane;2-pyrimidin-4-ylpyridine-3-carboxylic acid;hydrochloride
CID 167589455
2-(Bromomethyl)-1,3-difluoro-5-(trifluoromethyl)benzene;tert-butyl 4-cyano-4-[(2,6-difluoro-4-methylphenyl)methyl]piperidine-1-carboxylate;cyclohexanecarbonitrile;4-[(2,6-difluoro-4-methylphenyl)methyl]piperidine-4-carbonitrile;4-[[2,6-difluoro-4-(trifluoromethyl)phenyl]methyl]-1-(2-pyridin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile;methane;2-pyrimidin-4-ylpyridine-3-carboxylic acid;hydrochloride
CID 167600919
3-(Bromomethyl)-1,1-difluorocyclobutane;tert-butyl 4-cyano-4-[(3,3-difluorocyclobutyl)methyl]piperidine-1-carboxylate;tert-butyl 4-cyanopiperidine-1-carboxylate;4-[(3,3-difluorocyclobutyl)methyl]piperidine-4-carbonitrile;4-[(3,3-difluorocyclobutyl)methyl]-1-(2-pyrimidin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile;methane;2-pyrimidin-4-ylpyridine-3-carboxylic acid
CID 167602943
Tert-butyl 4-cyanopiperidine-1-carboxylate;tert-butyl 4-cyano-4-[[4-(trifluoromethyl)phenyl]methyl]piperidine-1-carboxylate;1-(chloromethyl)-4-(trifluoromethyl)benzene;methane;1-(2-pyrimidin-4-ylpyridine-3-carbonyl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperidine-4-carbonitrile;2-pyrimidin-4-ylpyridine-3-carboxylic acid;4-[[4-(trifluoromethyl)phenyl]methyl]piperidine-4-carbonitrile
CID 167604582
CID 167628890
CID 167628890
1-(Bromomethyl)-2-fluoro-4-methylbenzene;tert-butyl 4-cyano-4-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]piperidine-1-carboxylate;cyclohexanecarbonitrile;4-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]piperidine-4-carbonitrile;4-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-1-(2-pyridin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile;methane;2-pyridin-4-ylpyridine-3-carboxylic acid;hydrochloride
CID 167636784
1-(Bromomethyl)-4-(trifluoromethoxy)benzene;tert-butyl 4-cyanopiperidine-1-carboxylate;tert-butyl 4-cyano-4-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-1-carboxylate;methane;1-(2-pyrimidin-4-ylpyridine-3-carbonyl)-4-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-4-carbonitrile;2-pyrimidin-4-ylpyridine-3-carboxylic acid;4-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-4-carbonitrile;hydrochloride
CID 167640451
2-(Bromomethyl)-5-(trifluoromethyl)pyridine;tert-butyl 4-cyanopiperidine-1-carboxylate;tert-butyl 4-cyano-4-[[5-(trifluoromethyl)-2-pyridinyl]methyl]piperidine-1-carboxylate;chloroform;methane;1-(2-pyrimidin-4-ylpyridine-3-carbonyl)-4-[[5-(trifluoromethyl)-2-pyridinyl]methyl]piperidine-4-carbonitrile;2-pyrimidin-4-ylpyridine-3-carboxylic acid;tribromophosphane;[5-(trifluoromethyl)-2-pyridinyl]methanol;4-[[5-(trifluoromethyl)-2-pyridinyl]methyl]piperidine-4-carbonitrile;hydrochloride
CID 167658761

Frequently Asked Questions

What is the IUPAC name of 1-(bromomethyl)-2-fluoro-4-methylbenzene;tert-butyl 4-cyano-4-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]piperidine-1-carboxylate;cyclohexanecarbonitrile;4-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]piperidine-4-carbonitrile;4-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-1-(2-pyrimidin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile;methane;2-pyrimidin-4-ylpyridine-3-carboxylic acid;hydrochloride?
The IUPAC name of 1-(bromomethyl)-2-fluoro-4-methylbenzene;tert-butyl 4-cyano-4-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]piperidine-1-carboxylate;cyclohexanecarbonitrile;4-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]piperidine-4-carbonitrile;4-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-1-(2-pyrimidin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile;methane;2-pyrimidin-4-ylpyridine-3-carboxylic acid;hydrochloride (CID 167611011) is 1-(bromomethyl)-2-fluoro-4-methylbenzene;tert-butyl 4-cyano-4-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]piperidine-1-carboxylate;cyclohexanecarbonitrile;4-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]piperidine-4-carbonitrile;4-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-1-(2-pyrimidin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile;methane;2-pyrimidin-4-ylpyridine-3-carboxylic acid;hydrochloride.
What is the SMILES notation for 1-(bromomethyl)-2-fluoro-4-methylbenzene;tert-butyl 4-cyano-4-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]piperidine-1-carboxylate;cyclohexanecarbonitrile;4-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]piperidine-4-carbonitrile;4-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-1-(2-pyrimidin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile;methane;2-pyrimidin-4-ylpyridine-3-carboxylic acid;hydrochloride?
The canonical SMILES for 1-(bromomethyl)-2-fluoro-4-methylbenzene;tert-butyl 4-cyano-4-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]piperidine-1-carboxylate;cyclohexanecarbonitrile;4-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]piperidine-4-carbonitrile;4-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-1-(2-pyrimidin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile;methane;2-pyrimidin-4-ylpyridine-3-carboxylic acid;hydrochloride is C.C.C.C.C.C.CC(C)(C)OC(=O)N1CCC(C#N)(Cc2ccc(C(F)(F)F)cc2F)CC1.Cc1ccc(CBr)c(F)c1.Cl.N#CC1(Cc2ccc(C(F)(F)F)cc2F)CCN(C(=O)c2cccnc2-c2ccncn2)CC1.N#CC1(Cc2ccc(C(F)(F)F)cc2F)CCNCC1.N#CC1CCCCC1.O=C(O)c1cccnc1-c1ccncn1.
What is the InChIKey of 1-(bromomethyl)-2-fluoro-4-methylbenzene;tert-butyl 4-cyano-4-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]piperidine-1-carboxylate;cyclohexanecarbonitrile;4-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]piperidine-4-carbonitrile;4-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-1-(2-pyrimidin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile;methane;2-pyrimidin-4-ylpyridine-3-carboxylic acid;hydrochloride?
The InChIKey is MUVRCHBVIVEVQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F4N5O.C19H22F4N2O2.C14H14F4N2.C10H7N3O2.C8H8BrF.C7H11N.6CH4.ClH/c25-19-12-17(24(26,27)28)4-3-16(19)13-23(14-29)6-10-33(11-7-23)22(34)18-2-1-8-31-21(18)20-5-9-30-15-32-20;1-17(2,3)27-16(26)25-8-6-18(12-24,7-9-25)11-13-4-5-14(10-15(13)20)19(21,22)23;15-12-7-11(14(16,17)18)2-1-10(12)8-13(9-19)3-5-20-6-4-13;14-10(15)7-2-1-4-12-9(7)8-3-5-11-6-13-8;1-6-2-3-7(5-9)8(10)4-6;8-6-7-4-2-1-3-5-7;;;;;;;/h1-5,8-9,12,15H,6-7,10-11,13H2;4-5,10H,6-9,11H2,1-3H3;1-2,7,20H,3-6,8H2;1-6H,(H,14,15);2-4H,5H2,1H3;7H,1-5H2;6*1H4;1H.
What are the key properties of 1-(bromomethyl)-2-fluoro-4-methylbenzene;tert-butyl 4-cyano-4-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]piperidine-1-carboxylate;cyclohexanecarbonitrile;4-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]piperidine-4-carbonitrile;4-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-1-(2-pyrimidin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile;methane;2-pyrimidin-4-ylpyridine-3-carboxylic acid;hydrochloride?
1-(bromomethyl)-2-fluoro-4-methylbenzene;tert-butyl 4-cyano-4-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]piperidine-1-carboxylate;cyclohexanecarbonitrile;4-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]piperidine-4-carbonitrile;4-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-1-(2-pyrimidin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile;methane;2-pyrimidin-4-ylpyridine-3-carboxylic acid;hydrochloride has a molecular weight of 1788.23 g/mol, XLogP of 23.49, 11 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(bromomethyl)-2-fluoro-4-methylbenzene;tert-butyl 4-cyano-4-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]piperidine-1-carboxylate;cyclohexanecarbonitrile;4-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]piperidine-4-carbonitrile;4-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-1-(2-pyrimidin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile;methane;2-pyrimidin-4-ylpyridine-3-carboxylic acid;hydrochloride is sourced from PubChem (CID 167611011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).