2-[3-(difluoromethyl)phenyl]-6-methyl-1-propan-2-ylbenzimidazol-5-amine

C18H19F2N3 — CID 138710249

IUPAC2-[3-(difluoromethyl)phenyl]-6-methyl-1-propan-2-ylbenzimidazol-5-amine
SMILESCc1cc2c(cc1N)nc(-c1cccc(C(F)F)c1)n2C(C)C
InChIInChI=1S/C18H19F2N3/c1-10(2)23-16-7-11(3)14(21)9-15(16)22-18(23)13-6-4-5-12(8-13)17(19)20/h4-10,17H,21H2,1-3H3
InChIKeyBIAFRIBUOODSBB-UHFFFAOYSA-N
MW315.37 g/mol
LogP5.11
Rot. Bonds3

About 2-[3-(difluoromethyl)phenyl]-6-methyl-1-propan-2-ylbenzimidazol-5-amine

2-[3-(difluoromethyl)phenyl]-6-methyl-1-propan-2-ylbenzimidazol-5-amine (PubChem CID 138710249) has the molecular formula C18H19F2N3 and a molecular weight of 315.37 g/mol. Its IUPAC name is 2-[3-(difluoromethyl)phenyl]-6-methyl-1-propan-2-ylbenzimidazol-5-amine.

Molecular Properties

Compound Name2-[3-(difluoromethyl)phenyl]-6-methyl-1-propan-2-ylbenzimidazol-5-amine
PubChem CID138710249
Molecular FormulaC18H19F2N3
Molecular Weight315.37 g/mol
Exact Mass315.15
IUPAC Name2-[3-(difluoromethyl)phenyl]-6-methyl-1-propan-2-ylbenzimidazol-5-amine
SMILESCc1cc2c(cc1N)nc(-c1cccc(C(F)F)c1)n2C(C)C
InChIInChI=1S/C18H19F2N3/c1-10(2)23-16-7-11(3)14(21)9-15(16)22-18(23)13-6-4-5-12(8-13)17(19)20/h4-10,17H,21H2,1-3H3
InChIKeyBIAFRIBUOODSBB-UHFFFAOYSA-N
XLogP5.11
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500315.37
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-(1-propan-2-ylbenzimidazol-2-yl)aniline
CID 4605444
propan-2-yl 3-(5,6-dimethyl-1-propan-2-ylbenzimidazol-2-yl)benzoate
CID 4915212
2-amino-4-(5-bromo-1-propan-2-ylbenzimidazol-2-yl)phenol
CID 136872096
2-fluoro-4-(5-fluoro-1-propan-2-ylbenzimidazol-2-yl)aniline
CID 63188091
2-(5-bromo-1-propan-2-ylbenzimidazol-2-yl)-6-methylaniline
CID 60783324
3-(7-chloro-1-propan-2-ylbenzimidazol-2-yl)aniline
CID 60788267
2-amino-4-(1-propan-2-ylbenzimidazol-2-yl)phenol
CID 136872074
2-[3-(chloromethyl)phenyl]-6-fluoro-1-propan-2-ylbenzimidazole
CID 63539997
2-[3-(difluoromethyl)phenyl]-6-methylpyrimidin-4-amine
CID 113329089
2-(6-chloro-1-propan-2-ylbenzimidazol-2-yl)-3-methylaniline
CID 115472973
3-(6-fluoro-1-propan-2-ylbenzimidazol-2-yl)-2-methylaniline
CID 62946745
6-fluoro-2-methyl-1-propan-2-ylbenzimidazol-5-amine
CID 83833773

Frequently Asked Questions

What is the IUPAC name of 2-[3-(difluoromethyl)phenyl]-6-methyl-1-propan-2-ylbenzimidazol-5-amine?
The IUPAC name of 2-[3-(difluoromethyl)phenyl]-6-methyl-1-propan-2-ylbenzimidazol-5-amine (CID 138710249) is 2-[3-(difluoromethyl)phenyl]-6-methyl-1-propan-2-ylbenzimidazol-5-amine.
What is the SMILES notation for 2-[3-(difluoromethyl)phenyl]-6-methyl-1-propan-2-ylbenzimidazol-5-amine?
The canonical SMILES for 2-[3-(difluoromethyl)phenyl]-6-methyl-1-propan-2-ylbenzimidazol-5-amine is Cc1cc2c(cc1N)nc(-c1cccc(C(F)F)c1)n2C(C)C.
What is the InChIKey of 2-[3-(difluoromethyl)phenyl]-6-methyl-1-propan-2-ylbenzimidazol-5-amine?
The InChIKey is BIAFRIBUOODSBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F2N3/c1-10(2)23-16-7-11(3)14(21)9-15(16)22-18(23)13-6-4-5-12(8-13)17(19)20/h4-10,17H,21H2,1-3H3.
What are the key properties of 2-[3-(difluoromethyl)phenyl]-6-methyl-1-propan-2-ylbenzimidazol-5-amine?
2-[3-(difluoromethyl)phenyl]-6-methyl-1-propan-2-ylbenzimidazol-5-amine has a molecular weight of 315.37 g/mol, XLogP of 5.11, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(difluoromethyl)phenyl]-6-methyl-1-propan-2-ylbenzimidazol-5-amine is sourced from PubChem (CID 138710249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).