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

C92H113BrClF13N14O7 — CID 167576289

About 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

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 (PubChem CID 167576289) has the molecular formula C92H113BrClF13N14O7 and a molecular weight of 1889.34 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 167576289
• Molecular Formula: C92H113BrClF13N14O7
• Molecular Weight: 1889.34 g/mol
• Exact Mass: 1886.76
• IUPAC Name: 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
• SMILES: C.C.C.C.C.C.CC(C)(C)OC(=O)N1CCC(C#N)(Cc2cccc(C(F)(F)F)c2F)CC1.CC(C)(C)OC(=O)N1CCC(C#N)CC1.Cc1cccc(CBr)c1F.Cl.N#CC1(Cc2cccc(C(F)(F)F)c2F)CCN(C(=O)c2cccnc2-c2ccncn2)CC1.N#CC1(Cc2cccc(C(F)(F)F)c2F)CCNCC1.O=C(O)c1cccnc1-c1ccncn1
• InChI: InChI=1S/C24H19F4N5O.C19H22F4N2O2.C14H14F4N2.C11H18N2O2.C10H7N3O2.C8H8BrF.6CH4.ClH/c25-20-16(3-1-5-18(20)24(26,27)28)13-23(14-29)7-11-33(12-8-23)22(34)17-4-2-9-31-21(17)19-6-10-30-15-32-19;1-17(2,3)27-16(26)25-9-7-18(12-24,8-10-25)11-13-5-4-6-14(15(13)20)19(21,22)23;15-12-10(2-1-3-11(12)14(16,17)18)8-13(9-19)4-6-20-7-5-13;1-11(2,3)15-10(14)13-6-4-9(8-12)5-7-13;14-10(15)7-2-1-4-12-9(7)8-3-5-11-6-13-8;1-6-3-2-4-7(5-9)8(6)10;;;;;;;/h1-6,9-10,15H,7-8,11-13H2;4-6H,7-11H2,1-3H3;1-3,20H,4-8H2;9H,4-7H2,1-3H3;1-6H,(H,14,15);2-4H,5H2,1H3;6*1H4;1H
• InChIKey: CMWZJSCLBOYRJJ-UHFFFAOYSA-N
• XLogP: 23.55
• TPSA: 301.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 11
• Heavy Atoms: 128
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1889.34
LogP ≤ 5	23.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is C.C.C.C.C.C.CC(C)(C)OC(=O)N1CCC(C#N)(Cc2cccc(C(F)(F)F)c2F)CC1.CC(C)(C)OC(=O)N1CCC(C#N)CC1.Cc1cccc(CBr)c1F.Cl.N#CC1(Cc2cccc(C(F)(F)F)c2F)CCN(C(=O)c2cccnc2-c2ccncn2)CC1.N#CC1(Cc2cccc(C(F)(F)F)c2F)CCNCC1.O=C(O)c1cccnc1-c1ccncn1.

What is the InChIKey of 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?

The InChIKey is CMWZJSCLBOYRJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F4N5O.C19H22F4N2O2.C14H14F4N2.C11H18N2O2.C10H7N3O2.C8H8BrF.6CH4.ClH/c25-20-16(3-1-5-18(20)24(26,27)28)13-23(14-29)7-11-33(12-8-23)22(34)17-4-2-9-31-21(17)19-6-10-30-15-32-19;1-17(2,3)27-16(26)25-9-7-18(12-24,8-10-25)11-13-5-4-6-14(15(13)20)19(21,22)23;15-12-10(2-1-3-11(12)14(16,17)18)8-13(9-19)4-6-20-7-5-13;1-11(2,3)15-10(14)13-6-4-9(8-12)5-7-13;14-10(15)7-2-1-4-12-9(7)8-3-5-11-6-13-8;1-6-3-2-4-7(5-9)8(6)10;;;;;;;/h1-6,9-10,15H,7-8,11-13H2;4-6H,7-11H2,1-3H3;1-3,20H,4-8H2;9H,4-7H2,1-3H3;1-6H,(H,14,15);2-4H,5H2,1H3;6*1H4;1H.

What are the key properties of 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?

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 has a molecular weight of 1889.34 g/mol, XLogP of 23.55, 11 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 167576289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).