5-(aminomethyl)-7-[2-fluoro-4-(trifluoromethoxy)phenyl]-3-methylbenzimidazole-4-carbonitrile

C17H12F4N4O — CID 168825310

IUPAC5-(aminomethyl)-7-[2-fluoro-4-(trifluoromethoxy)phenyl]-3-methylbenzimidazole-4-carbonitrile
SMILESCn1cnc2c(-c3ccc(OC(F)(F)F)cc3F)cc(CN)c(C#N)c21
InChIInChI=1S/C17H12F4N4O/c1-25-8-24-15-12(4-9(6-22)13(7-23)16(15)25)11-3-2-10(5-14(11)18)26-17(19,20)21/h2-5,8H,6,22H2,1H3
InChIKeyNBMOMGHCLQVSEA-UHFFFAOYSA-N
MW364.30 g/mol
LogP3.61
Rot. Bonds3

About 5-(aminomethyl)-7-[2-fluoro-4-(trifluoromethoxy)phenyl]-3-methylbenzimidazole-4-carbonitrile

5-(aminomethyl)-7-[2-fluoro-4-(trifluoromethoxy)phenyl]-3-methylbenzimidazole-4-carbonitrile (PubChem CID 168825310) has the molecular formula C17H12F4N4O and a molecular weight of 364.30 g/mol. Its IUPAC name is 5-(aminomethyl)-7-[2-fluoro-4-(trifluoromethoxy)phenyl]-3-methylbenzimidazole-4-carbonitrile.

Molecular Properties

Compound Name5-(aminomethyl)-7-[2-fluoro-4-(trifluoromethoxy)phenyl]-3-methylbenzimidazole-4-carbonitrile
PubChem CID168825310
Molecular FormulaC17H12F4N4O
Molecular Weight364.30 g/mol
Exact Mass364.09
IUPAC Name5-(aminomethyl)-7-[2-fluoro-4-(trifluoromethoxy)phenyl]-3-methylbenzimidazole-4-carbonitrile
SMILESCn1cnc2c(-c3ccc(OC(F)(F)F)cc3F)cc(CN)c(C#N)c21
InChIInChI=1S/C17H12F4N4O/c1-25-8-24-15-12(4-9(6-22)13(7-23)16(15)25)11-3-2-10(5-14(11)18)26-17(19,20)21/h2-5,8H,6,22H2,1H3
InChIKeyNBMOMGHCLQVSEA-UHFFFAOYSA-N
XLogP3.61
TPSA76.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.30
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(aminomethyl)-7-[2-fluoro-4-(trifluoromethoxy)phenyl]-3-methylbenzimidazole-4-carbonitrile?
The IUPAC name of 5-(aminomethyl)-7-[2-fluoro-4-(trifluoromethoxy)phenyl]-3-methylbenzimidazole-4-carbonitrile (CID 168825310) is 5-(aminomethyl)-7-[2-fluoro-4-(trifluoromethoxy)phenyl]-3-methylbenzimidazole-4-carbonitrile.
What is the SMILES notation for 5-(aminomethyl)-7-[2-fluoro-4-(trifluoromethoxy)phenyl]-3-methylbenzimidazole-4-carbonitrile?
The canonical SMILES for 5-(aminomethyl)-7-[2-fluoro-4-(trifluoromethoxy)phenyl]-3-methylbenzimidazole-4-carbonitrile is Cn1cnc2c(-c3ccc(OC(F)(F)F)cc3F)cc(CN)c(C#N)c21.
What is the InChIKey of 5-(aminomethyl)-7-[2-fluoro-4-(trifluoromethoxy)phenyl]-3-methylbenzimidazole-4-carbonitrile?
The InChIKey is NBMOMGHCLQVSEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F4N4O/c1-25-8-24-15-12(4-9(6-22)13(7-23)16(15)25)11-3-2-10(5-14(11)18)26-17(19,20)21/h2-5,8H,6,22H2,1H3.
What are the key properties of 5-(aminomethyl)-7-[2-fluoro-4-(trifluoromethoxy)phenyl]-3-methylbenzimidazole-4-carbonitrile?
5-(aminomethyl)-7-[2-fluoro-4-(trifluoromethoxy)phenyl]-3-methylbenzimidazole-4-carbonitrile has a molecular weight of 364.30 g/mol, XLogP of 3.61, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(aminomethyl)-7-[2-fluoro-4-(trifluoromethoxy)phenyl]-3-methylbenzimidazole-4-carbonitrile is sourced from PubChem (CID 168825310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).