6-bromo-N-[4-(1,1-difluoroethylsulfanyl)phenyl]-1H-benzimidazol-2-amine;methylcyclohexane

C22H26BrF2N3S — CID 144901570

IUPAC6-bromo-N-[4-(1,1-difluoroethylsulfanyl)phenyl]-1H-benzimidazol-2-amine;methylcyclohexane
SMILESCC(F)(F)Sc1ccc(Nc2nc3ccc(Br)cc3[nH]2)cc1.CC1CCCCC1
InChIInChI=1S/C15H12BrF2N3S.C7H14/c1-15(17,18)22-11-5-3-10(4-6-11)19-14-20-12-7-2-9(16)8-13(12)21-14;1-7-5-3-2-4-6-7/h2-8H,1H3,(H2,19,20,21);7H,2-6H2,1H3
InChIKeyQVTMMFJVXYGIBU-UHFFFAOYSA-N
MW482.44 g/mol
LogP8.36
Rot. Bonds4

About 6-bromo-N-[4-(1,1-difluoroethylsulfanyl)phenyl]-1H-benzimidazol-2-amine;methylcyclohexane

6-bromo-N-[4-(1,1-difluoroethylsulfanyl)phenyl]-1H-benzimidazol-2-amine;methylcyclohexane (PubChem CID 144901570) has the molecular formula C22H26BrF2N3S and a molecular weight of 482.44 g/mol. Its IUPAC name is 6-bromo-N-[4-(1,1-difluoroethylsulfanyl)phenyl]-1H-benzimidazol-2-amine;methylcyclohexane.

Molecular Properties

Compound Name6-bromo-N-[4-(1,1-difluoroethylsulfanyl)phenyl]-1H-benzimidazol-2-amine;methylcyclohexane
PubChem CID144901570
Molecular FormulaC22H26BrF2N3S
Molecular Weight482.44 g/mol
Exact Mass481.10
IUPAC Name6-bromo-N-[4-(1,1-difluoroethylsulfanyl)phenyl]-1H-benzimidazol-2-amine;methylcyclohexane
SMILESCC(F)(F)Sc1ccc(Nc2nc3ccc(Br)cc3[nH]2)cc1.CC1CCCCC1
InChIInChI=1S/C15H12BrF2N3S.C7H14/c1-15(17,18)22-11-5-3-10(4-6-11)19-14-20-12-7-2-9(16)8-13(12)21-14;1-7-5-3-2-4-6-7/h2-8H,1H3,(H2,19,20,21);7H,2-6H2,1H3
InChIKeyQVTMMFJVXYGIBU-UHFFFAOYSA-N
XLogP8.36
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.44
LogP ≤ 58.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 6-bromo-N-[4-(1,1-difluoroethylsulfanyl)phenyl]-1H-benzimidazol-2-amine;methylcyclohexane with MolForge

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Related Compounds

6-bromo-N-(4-bromophenyl)-1H-benzimidazol-2-amine
CID 82563483
4-(1H-benzimidazol-2-ylamino)benzonitrile;methylcyclohexane
CID 144901645
1,1-dimethylcyclohexane;6-(methylaminosulfanyl)-N-[4-(trifluoromethoxy)phenyl]-1H-benzimidazol-2-amine
CID 144901556
1,3-dimethylcyclohexane;methyl 2-[4-(trifluoromethoxy)anilino]-3H-benzimidazole-5-carboxylate
CID 144901716
3-[(6-bromo-1H-benzimidazol-2-yl)amino]benzonitrile
CID 82563444
6-bromo-N-[[2-(trifluoromethyl)phenyl]methyl]-1H-benzimidazol-2-amine
CID 82564742
6-[2-(4-methoxyanilino)-3H-benzimidazol-5-yl]-N-(4-methoxyphenyl)-1H-benzimidazol-2-amine
CID 14666426
1-N,4-N-bis(6-chloro-1H-benzimidazol-2-yl)benzene-1,4-diamine
CID 14688884
(2R)-8-[(6-bromo-1H-benzimidazol-2-yl)amino]-1,2,3,4-tetrahydronaphthalen-2-ol
CID 129364845
6-bromo-2-(cyclopentylmethyl)-1H-benzimidazole
CID 64723934
6-bromo-2-(2-cyclopentylethyl)-1H-benzimidazole
CID 64723733
6-bromo-2-(2-methylcyclopentyl)-1H-benzimidazole
CID 107180157

Frequently Asked Questions

What is the IUPAC name of 6-bromo-N-[4-(1,1-difluoroethylsulfanyl)phenyl]-1H-benzimidazol-2-amine;methylcyclohexane?
The IUPAC name of 6-bromo-N-[4-(1,1-difluoroethylsulfanyl)phenyl]-1H-benzimidazol-2-amine;methylcyclohexane (CID 144901570) is 6-bromo-N-[4-(1,1-difluoroethylsulfanyl)phenyl]-1H-benzimidazol-2-amine;methylcyclohexane.
What is the SMILES notation for 6-bromo-N-[4-(1,1-difluoroethylsulfanyl)phenyl]-1H-benzimidazol-2-amine;methylcyclohexane?
The canonical SMILES for 6-bromo-N-[4-(1,1-difluoroethylsulfanyl)phenyl]-1H-benzimidazol-2-amine;methylcyclohexane is CC(F)(F)Sc1ccc(Nc2nc3ccc(Br)cc3[nH]2)cc1.CC1CCCCC1.
What is the InChIKey of 6-bromo-N-[4-(1,1-difluoroethylsulfanyl)phenyl]-1H-benzimidazol-2-amine;methylcyclohexane?
The InChIKey is QVTMMFJVXYGIBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrF2N3S.C7H14/c1-15(17,18)22-11-5-3-10(4-6-11)19-14-20-12-7-2-9(16)8-13(12)21-14;1-7-5-3-2-4-6-7/h2-8H,1H3,(H2,19,20,21);7H,2-6H2,1H3.
What are the key properties of 6-bromo-N-[4-(1,1-difluoroethylsulfanyl)phenyl]-1H-benzimidazol-2-amine;methylcyclohexane?
6-bromo-N-[4-(1,1-difluoroethylsulfanyl)phenyl]-1H-benzimidazol-2-amine;methylcyclohexane has a molecular weight of 482.44 g/mol, XLogP of 8.36, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-N-[4-(1,1-difluoroethylsulfanyl)phenyl]-1H-benzimidazol-2-amine;methylcyclohexane is sourced from PubChem (CID 144901570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).