N-[(4-tert-butylphenyl)methyl]-6-chloro-1-[4-(2,2,2-trifluoroethoxy)phenyl]benzimidazol-2-amine

C26H25ClF3N3O — CID 69242029

IUPACN-[(4-tert-butylphenyl)methyl]-6-chloro-1-[4-(2,2,2-trifluoroethoxy)phenyl]benzimidazol-2-amine
SMILESCC(C)(C)c1ccc(CNc2nc3ccc(Cl)cc3n2-c2ccc(OCC(F)(F)F)cc2)cc1
InChIInChI=1S/C26H25ClF3N3O/c1-25(2,3)18-6-4-17(5-7-18)15-31-24-32-22-13-8-19(27)14-23(22)33(24)20-9-11-21(12-10-20)34-16-26(28,29)30/h4-14H,15-16H2,1-3H3,(H,31,32)
InChIKeyYJYCATTZBORODI-UHFFFAOYSA-N
MW487.95 g/mol
LogP7.53
Rot. Bonds6

About N-[(4-tert-butylphenyl)methyl]-6-chloro-1-[4-(2,2,2-trifluoroethoxy)phenyl]benzimidazol-2-amine

N-[(4-tert-butylphenyl)methyl]-6-chloro-1-[4-(2,2,2-trifluoroethoxy)phenyl]benzimidazol-2-amine (PubChem CID 69242029) has the molecular formula C26H25ClF3N3O and a molecular weight of 487.95 g/mol. Its IUPAC name is N-[(4-tert-butylphenyl)methyl]-6-chloro-1-[4-(2,2,2-trifluoroethoxy)phenyl]benzimidazol-2-amine.

Molecular Properties

Compound NameN-[(4-tert-butylphenyl)methyl]-6-chloro-1-[4-(2,2,2-trifluoroethoxy)phenyl]benzimidazol-2-amine
PubChem CID69242029
Molecular FormulaC26H25ClF3N3O
Molecular Weight487.95 g/mol
Exact Mass487.16
IUPAC NameN-[(4-tert-butylphenyl)methyl]-6-chloro-1-[4-(2,2,2-trifluoroethoxy)phenyl]benzimidazol-2-amine
SMILESCC(C)(C)c1ccc(CNc2nc3ccc(Cl)cc3n2-c2ccc(OCC(F)(F)F)cc2)cc1
InChIInChI=1S/C26H25ClF3N3O/c1-25(2,3)18-6-4-17(5-7-18)15-31-24-32-22-13-8-19(27)14-23(22)33(24)20-9-11-21(12-10-20)34-16-26(28,29)30/h4-14H,15-16H2,1-3H3,(H,31,32)
InChIKeyYJYCATTZBORODI-UHFFFAOYSA-N
XLogP7.53
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.95
LogP ≤ 57.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(4-tert-butylphenyl)methyl]-6-chloro-1-[4-(2,2,2-trifluoroethoxy)phenyl]benzimidazol-2-amine?
The IUPAC name of N-[(4-tert-butylphenyl)methyl]-6-chloro-1-[4-(2,2,2-trifluoroethoxy)phenyl]benzimidazol-2-amine (CID 69242029) is N-[(4-tert-butylphenyl)methyl]-6-chloro-1-[4-(2,2,2-trifluoroethoxy)phenyl]benzimidazol-2-amine.
What is the SMILES notation for N-[(4-tert-butylphenyl)methyl]-6-chloro-1-[4-(2,2,2-trifluoroethoxy)phenyl]benzimidazol-2-amine?
The canonical SMILES for N-[(4-tert-butylphenyl)methyl]-6-chloro-1-[4-(2,2,2-trifluoroethoxy)phenyl]benzimidazol-2-amine is CC(C)(C)c1ccc(CNc2nc3ccc(Cl)cc3n2-c2ccc(OCC(F)(F)F)cc2)cc1.
What is the InChIKey of N-[(4-tert-butylphenyl)methyl]-6-chloro-1-[4-(2,2,2-trifluoroethoxy)phenyl]benzimidazol-2-amine?
The InChIKey is YJYCATTZBORODI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClF3N3O/c1-25(2,3)18-6-4-17(5-7-18)15-31-24-32-22-13-8-19(27)14-23(22)33(24)20-9-11-21(12-10-20)34-16-26(28,29)30/h4-14H,15-16H2,1-3H3,(H,31,32).
What are the key properties of N-[(4-tert-butylphenyl)methyl]-6-chloro-1-[4-(2,2,2-trifluoroethoxy)phenyl]benzimidazol-2-amine?
N-[(4-tert-butylphenyl)methyl]-6-chloro-1-[4-(2,2,2-trifluoroethoxy)phenyl]benzimidazol-2-amine has a molecular weight of 487.95 g/mol, XLogP of 7.53, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-tert-butylphenyl)methyl]-6-chloro-1-[4-(2,2,2-trifluoroethoxy)phenyl]benzimidazol-2-amine is sourced from PubChem (CID 69242029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).