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

C92H110BrClF16N14O7 — CID 167532651

About 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

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 (PubChem CID 167532651) has the molecular formula C92H110BrClF16N14O7 and a molecular weight of 1943.31 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 167532651
• Molecular Formula: C92H110BrClF16N14O7
• Molecular Weight: 1943.31 g/mol
• Exact Mass: 1940.73
• IUPAC Name: 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
• SMILES: C.C.C.C.C.C.CC(C)(C)OC(=O)N1CCC(C#N)(Cc2ccc(F)c(C(F)(F)F)c2)CC1.CC(C)(C)OC(=O)N1CCC(C#N)CC1.Cl.Fc1ccc(CBr)cc1C(F)(F)F.N#CC1(Cc2ccc(F)c(C(F)(F)F)c2)CCN(C(=O)c2cccnc2-c2ccncn2)CC1.N#CC1(Cc2ccc(F)c(C(F)(F)F)c2)CCNCC1.O=C(O)c1cccnc1-c1ccncn1
• InChI: InChI=1S/C24H19F4N5O.C19H22F4N2O2.C14H14F4N2.C11H18N2O2.C10H7N3O2.C8H5BrF4.6CH4.ClH/c25-19-4-3-16(12-18(19)24(26,27)28)13-23(14-29)6-10-33(11-7-23)22(34)17-2-1-8-31-21(17)20-5-9-30-15-32-20;1-17(2,3)27-16(26)25-8-6-18(12-24,7-9-25)11-13-4-5-15(20)14(10-13)19(21,22)23;15-12-2-1-10(7-11(12)14(16,17)18)8-13(9-19)3-5-20-6-4-13;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;9-4-5-1-2-7(10)6(3-5)8(11,12)13;;;;;;;/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;9H,4-7H2,1-3H3;1-6H,(H,14,15);1-3H,4H2;6*1H4;1H
• InChIKey: BVCHMWDMVHTTAI-UHFFFAOYSA-N
• XLogP: 24.27
• TPSA: 301.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 11
• Heavy Atoms: 131
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1943.31
LogP ≤ 5	24.27
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 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is C.C.C.C.C.C.CC(C)(C)OC(=O)N1CCC(C#N)(Cc2ccc(F)c(C(F)(F)F)c2)CC1.CC(C)(C)OC(=O)N1CCC(C#N)CC1.Cl.Fc1ccc(CBr)cc1C(F)(F)F.N#CC1(Cc2ccc(F)c(C(F)(F)F)c2)CCN(C(=O)c2cccnc2-c2ccncn2)CC1.N#CC1(Cc2ccc(F)c(C(F)(F)F)c2)CCNCC1.O=C(O)c1cccnc1-c1ccncn1.

What is the InChIKey of 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?

The InChIKey is BVCHMWDMVHTTAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F4N5O.C19H22F4N2O2.C14H14F4N2.C11H18N2O2.C10H7N3O2.C8H5BrF4.6CH4.ClH/c25-19-4-3-16(12-18(19)24(26,27)28)13-23(14-29)6-10-33(11-7-23)22(34)17-2-1-8-31-21(17)20-5-9-30-15-32-20;1-17(2,3)27-16(26)25-8-6-18(12-24,7-9-25)11-13-4-5-15(20)14(10-13)19(21,22)23;15-12-2-1-10(7-11(12)14(16,17)18)8-13(9-19)3-5-20-6-4-13;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;9-4-5-1-2-7(10)6(3-5)8(11,12)13;;;;;;;/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;9H,4-7H2,1-3H3;1-6H,(H,14,15);1-3H,4H2;6*1H4;1H.

What are the key properties of 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?

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 has a molecular weight of 1943.31 g/mol, XLogP of 24.27, 11 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 167532651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).