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

C89H106BrClF14N12O5 — CID 167600919

IUPAC2-(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
SMILESC.C.C.C.C.C.Cc1cc(F)c(CC2(C#N)CCN(C(=O)OC(C)(C)C)CC2)c(F)c1.Cc1cc(F)c(CC2(C#N)CCNCC2)c(F)c1.Cl.Fc1cc(C(F)(F)F)cc(F)c1CBr.N#CC1(Cc2c(F)cc(C(F)(F)F)cc2F)CCN(C(=O)c2cccnc2-c2ccncc2)CC1.N#CC1CCCCC1.O=C(O)c1cccnc1-c1ccncn1
InChIInChI=1S/C25H19F5N4O.C19H24F2N2O2.C14H16F2N2.C10H7N3O2.C8H4BrF5.C7H11N.6CH4.ClH/c26-20-12-17(25(28,29)30)13-21(27)19(20)14-24(15-31)5-10-34(11-6-24)23(35)18-2-1-7-33-22(18)16-3-8-32-9-4-16;1-13-9-15(20)14(16(21)10-13)11-19(12-22)5-7-23(8-6-19)17(24)25-18(2,3)4;1-10-6-12(15)11(13(16)7-10)8-14(9-17)2-4-18-5-3-14;14-10(15)7-2-1-4-12-9(7)8-3-5-11-6-13-8;9-3-5-6(10)1-4(2-7(5)11)8(12,13)14;8-6-7-4-2-1-3-5-7;;;;;;;/h1-4,7-9,12-13H,5-6,10-11,14H2;9-10H,5-8,11H2,1-4H3;6-7,18H,2-5,8H2,1H3;1-6H,(H,14,15);1-2H,3H2;7H,1-5H2;6*1H4;1H
InChIKeyVIWUNMVPINCNTB-UHFFFAOYSA-N
MW1805.23 g/mol
LogP23.94
Rot. Bonds11

About 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

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 (PubChem CID 167600919) has the molecular formula C89H106BrClF14N12O5 and a molecular weight of 1805.23 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-(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
PubChem CID167600919
Molecular FormulaC89H106BrClF14N12O5
Molecular Weight1805.23 g/mol
Exact Mass1802.71
IUPAC Name2-(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
SMILESC.C.C.C.C.C.Cc1cc(F)c(CC2(C#N)CCN(C(=O)OC(C)(C)C)CC2)c(F)c1.Cc1cc(F)c(CC2(C#N)CCNCC2)c(F)c1.Cl.Fc1cc(C(F)(F)F)cc(F)c1CBr.N#CC1(Cc2c(F)cc(C(F)(F)F)cc2F)CCN(C(=O)c2cccnc2-c2ccncc2)CC1.N#CC1CCCCC1.O=C(O)c1cccnc1-c1ccncn1
InChIInChI=1S/C25H19F5N4O.C19H24F2N2O2.C14H16F2N2.C10H7N3O2.C8H4BrF5.C7H11N.6CH4.ClH/c26-20-12-17(25(28,29)30)13-21(27)19(20)14-24(15-31)5-10-34(11-6-24)23(35)18-2-1-7-33-22(18)16-3-8-32-9-4-16;1-13-9-15(20)14(16(21)10-13)11-19(12-22)5-7-23(8-6-19)17(24)25-18(2,3)4;1-10-6-12(15)11(13(16)7-10)8-14(9-17)2-4-18-5-3-14;14-10(15)7-2-1-4-12-9(7)8-3-5-11-6-13-8;9-3-5-6(10)1-4(2-7(5)11)8(12,13)14;8-6-7-4-2-1-3-5-7;;;;;;;/h1-4,7-9,12-13H,5-6,10-11,14H2;9-10H,5-8,11H2,1-4H3;6-7,18H,2-5,8H2,1H3;1-6H,(H,14,15);1-2H,3H2;7H,1-5H2;6*1H4;1H
InChIKeyVIWUNMVPINCNTB-UHFFFAOYSA-N
XLogP23.94
TPSA258.79 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms122
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001805.23
LogP ≤ 523.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C.C.C.C.C.C.Cc1cc(F)c(CC2(C#N)CCN(C(=O)OC(C)(C)C)CC2)c(F)c1.Cc1cc(F)c(CC2(C#N)CCNCC2)c(F)c1.Cl.Fc1cc(C(F)(F)F)cc(F)c1CBr.N#CC1(Cc2c(F)cc(C(F)(F)F)cc2F)CCN(C(=O)c2cccnc2-c2ccncc2)CC1.N#CC1CCCCC1.O=C(O)c1cccnc1-c1ccncn1.
What is the InChIKey of 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?
The InChIKey is VIWUNMVPINCNTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F5N4O.C19H24F2N2O2.C14H16F2N2.C10H7N3O2.C8H4BrF5.C7H11N.6CH4.ClH/c26-20-12-17(25(28,29)30)13-21(27)19(20)14-24(15-31)5-10-34(11-6-24)23(35)18-2-1-7-33-22(18)16-3-8-32-9-4-16;1-13-9-15(20)14(16(21)10-13)11-19(12-22)5-7-23(8-6-19)17(24)25-18(2,3)4;1-10-6-12(15)11(13(16)7-10)8-14(9-17)2-4-18-5-3-14;14-10(15)7-2-1-4-12-9(7)8-3-5-11-6-13-8;9-3-5-6(10)1-4(2-7(5)11)8(12,13)14;8-6-7-4-2-1-3-5-7;;;;;;;/h1-4,7-9,12-13H,5-6,10-11,14H2;9-10H,5-8,11H2,1-4H3;6-7,18H,2-5,8H2,1H3;1-6H,(H,14,15);1-2H,3H2;7H,1-5H2;6*1H4;1H.
What are the key properties of 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?
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 has a molecular weight of 1805.23 g/mol, XLogP of 23.94, 11 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167600919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).