N-[[2,6-difluoro-4-(4-methyl-1H-benzimidazol-5-yl)phenyl]methyl]-4,4-dimethylcyclohexan-1-amine

C23H27F2N3 — CID 59474713

IUPACN-[[2,6-difluoro-4-(4-methyl-1H-benzimidazol-5-yl)phenyl]methyl]-4,4-dimethylcyclohexan-1-amine
SMILESCc1c(-c2cc(F)c(CNC3CCC(C)(C)CC3)c(F)c2)ccc2[nH]cnc12
InChIInChI=1S/C23H27F2N3/c1-14-17(4-5-21-22(14)28-13-27-21)15-10-19(24)18(20(25)11-15)12-26-16-6-8-23(2,3)9-7-16/h4-5,10-11,13,16,26H,6-9,12H2,1-3H3,(H,27,28)
InChIKeyBWOQLKNABNZJMY-UHFFFAOYSA-N
MW383.49 g/mol
LogP5.87
Rot. Bonds4

About N-[[2,6-difluoro-4-(4-methyl-1H-benzimidazol-5-yl)phenyl]methyl]-4,4-dimethylcyclohexan-1-amine

N-[[2,6-difluoro-4-(4-methyl-1H-benzimidazol-5-yl)phenyl]methyl]-4,4-dimethylcyclohexan-1-amine (PubChem CID 59474713) has the molecular formula C23H27F2N3 and a molecular weight of 383.49 g/mol. Its IUPAC name is N-[[2,6-difluoro-4-(4-methyl-1H-benzimidazol-5-yl)phenyl]methyl]-4,4-dimethylcyclohexan-1-amine.

Molecular Properties

Compound NameN-[[2,6-difluoro-4-(4-methyl-1H-benzimidazol-5-yl)phenyl]methyl]-4,4-dimethylcyclohexan-1-amine
PubChem CID59474713
Molecular FormulaC23H27F2N3
Molecular Weight383.49 g/mol
Exact Mass383.22
IUPAC NameN-[[2,6-difluoro-4-(4-methyl-1H-benzimidazol-5-yl)phenyl]methyl]-4,4-dimethylcyclohexan-1-amine
SMILESCc1c(-c2cc(F)c(CNC3CCC(C)(C)CC3)c(F)c2)ccc2[nH]cnc12
InChIInChI=1S/C23H27F2N3/c1-14-17(4-5-21-22(14)28-13-27-21)15-10-19(24)18(20(25)11-15)12-26-16-6-8-23(2,3)9-7-16/h4-5,10-11,13,16,26H,6-9,12H2,1-3H3,(H,27,28)
InChIKeyBWOQLKNABNZJMY-UHFFFAOYSA-N
XLogP5.87
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.49
LogP ≤ 55.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[[2,6-difluoro-4-(4-methyl-1H-benzimidazol-5-yl)phenyl]methyl]-4,4-dimethylcyclohexan-1-amine?
The IUPAC name of N-[[2,6-difluoro-4-(4-methyl-1H-benzimidazol-5-yl)phenyl]methyl]-4,4-dimethylcyclohexan-1-amine (CID 59474713) is N-[[2,6-difluoro-4-(4-methyl-1H-benzimidazol-5-yl)phenyl]methyl]-4,4-dimethylcyclohexan-1-amine.
What is the SMILES notation for N-[[2,6-difluoro-4-(4-methyl-1H-benzimidazol-5-yl)phenyl]methyl]-4,4-dimethylcyclohexan-1-amine?
The canonical SMILES for N-[[2,6-difluoro-4-(4-methyl-1H-benzimidazol-5-yl)phenyl]methyl]-4,4-dimethylcyclohexan-1-amine is Cc1c(-c2cc(F)c(CNC3CCC(C)(C)CC3)c(F)c2)ccc2[nH]cnc12.
What is the InChIKey of N-[[2,6-difluoro-4-(4-methyl-1H-benzimidazol-5-yl)phenyl]methyl]-4,4-dimethylcyclohexan-1-amine?
The InChIKey is BWOQLKNABNZJMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F2N3/c1-14-17(4-5-21-22(14)28-13-27-21)15-10-19(24)18(20(25)11-15)12-26-16-6-8-23(2,3)9-7-16/h4-5,10-11,13,16,26H,6-9,12H2,1-3H3,(H,27,28).
What are the key properties of N-[[2,6-difluoro-4-(4-methyl-1H-benzimidazol-5-yl)phenyl]methyl]-4,4-dimethylcyclohexan-1-amine?
N-[[2,6-difluoro-4-(4-methyl-1H-benzimidazol-5-yl)phenyl]methyl]-4,4-dimethylcyclohexan-1-amine has a molecular weight of 383.49 g/mol, XLogP of 5.87, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2,6-difluoro-4-(4-methyl-1H-benzimidazol-5-yl)phenyl]methyl]-4,4-dimethylcyclohexan-1-amine is sourced from PubChem (CID 59474713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).