5-bromo-N-[4-(trifluoromethoxy)phenyl]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-2-amine

C23H25BrF3N3O — CID 118311095

IUPAC5-bromo-N-[4-(trifluoromethoxy)phenyl]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-2-amine
SMILESC[C@H]1C[C@@H](n2c(Nc3ccc(OC(F)(F)F)cc3)nc3cc(Br)ccc32)CC(C)(C)C1
InChIInChI=1S/C23H25BrF3N3O/c1-14-10-17(13-22(2,3)12-14)30-20-9-4-15(24)11-19(20)29-21(30)28-16-5-7-18(8-6-16)31-23(25,26)27/h4-9,11,14,17H,10,12-13H2,1-3H3,(H,28,29)/t14-,17+/m0/s1
InChIKeyIIZWIASSDAOJPL-WMLDXEAASA-N
MW496.37 g/mol
LogP7.83
Rot. Bonds4

About 5-bromo-N-[4-(trifluoromethoxy)phenyl]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-2-amine

5-bromo-N-[4-(trifluoromethoxy)phenyl]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-2-amine (PubChem CID 118311095) has the molecular formula C23H25BrF3N3O and a molecular weight of 496.37 g/mol. Its IUPAC name is 5-bromo-N-[4-(trifluoromethoxy)phenyl]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-2-amine.

Molecular Properties

Compound Name5-bromo-N-[4-(trifluoromethoxy)phenyl]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-2-amine
PubChem CID118311095
Molecular FormulaC23H25BrF3N3O
Molecular Weight496.37 g/mol
Exact Mass495.11
IUPAC Name5-bromo-N-[4-(trifluoromethoxy)phenyl]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-2-amine
SMILESC[C@H]1C[C@@H](n2c(Nc3ccc(OC(F)(F)F)cc3)nc3cc(Br)ccc32)CC(C)(C)C1
InChIInChI=1S/C23H25BrF3N3O/c1-14-10-17(13-22(2,3)12-14)30-20-9-4-15(24)11-19(20)29-21(30)28-16-5-7-18(8-6-16)31-23(25,26)27/h4-9,11,14,17H,10,12-13H2,1-3H3,(H,28,29)/t14-,17+/m0/s1
InChIKeyIIZWIASSDAOJPL-WMLDXEAASA-N
XLogP7.83
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.37
LogP ≤ 57.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-[4-(trifluoromethoxy)anilino]-1-(3,3,5-trimethylcyclohexyl)benzimidazol-5-yl]acetamide
CID 118318469
N-[4-(trifluoromethoxy)phenyl]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-2-amine
CID 118310390
2-[4-(trifluoromethoxy)anilino]-1-[(5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylic acid
CID 137446873
2-[4-(trifluoromethoxy)anilino]-1-[(1S,5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylic acid
CID 118318553
methane;N-[4-(trifluoromethoxy)phenyl]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-2-amine;N-[4-(trifluoromethoxy)phenyl]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-2-amine
CID 162133472
2-[4-(trifluoromethoxy)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazole-5-sulfonyl chloride;2-[4-(trifluoromethoxy)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-sulfonyl chloride
CID 160951034
N-[2-[4-(trifluoromethoxy)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]cyclopropanecarboxamide
CID 118311129
5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-[4-(trifluoromethoxy)phenyl]-1-(3,3,5-trimethylcyclohexyl)benzimidazol-2-amine
CID 140957073
6-methoxy-N-[4-(trifluoromethoxy)phenyl]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-2-amine
CID 118318393
2,6-dimethyl-4-[2-[4-(trifluoromethoxy)anilino]-1-(3,3,5-trimethylcyclohexyl)benzimidazol-5-yl]phenol
CID 130363893
methyl 6-methyl-2-[4-(trifluoromethoxy)anilino]-1-[(5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylate
CID 137446855
5-bromo-N-(4-propan-2-ylphenyl)-1-(3,3,5-trimethylcyclohexyl)benzimidazol-2-amine
CID 123543516

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[4-(trifluoromethoxy)phenyl]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-2-amine?
The IUPAC name of 5-bromo-N-[4-(trifluoromethoxy)phenyl]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-2-amine (CID 118311095) is 5-bromo-N-[4-(trifluoromethoxy)phenyl]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-2-amine.
What is the SMILES notation for 5-bromo-N-[4-(trifluoromethoxy)phenyl]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-2-amine?
The canonical SMILES for 5-bromo-N-[4-(trifluoromethoxy)phenyl]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-2-amine is C[C@H]1C[C@@H](n2c(Nc3ccc(OC(F)(F)F)cc3)nc3cc(Br)ccc32)CC(C)(C)C1.
What is the InChIKey of 5-bromo-N-[4-(trifluoromethoxy)phenyl]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-2-amine?
The InChIKey is IIZWIASSDAOJPL-WMLDXEAASA-N. The full InChI is InChI=1S/C23H25BrF3N3O/c1-14-10-17(13-22(2,3)12-14)30-20-9-4-15(24)11-19(20)29-21(30)28-16-5-7-18(8-6-16)31-23(25,26)27/h4-9,11,14,17H,10,12-13H2,1-3H3,(H,28,29)/t14-,17+/m0/s1.
What are the key properties of 5-bromo-N-[4-(trifluoromethoxy)phenyl]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-2-amine?
5-bromo-N-[4-(trifluoromethoxy)phenyl]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-2-amine has a molecular weight of 496.37 g/mol, XLogP of 7.83, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[4-(trifluoromethoxy)phenyl]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-2-amine is sourced from PubChem (CID 118311095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).