2-[2-(1-chloroethyl)-5-(trifluoromethyl)benzimidazol-1-yl]-N,N-dimethylethanamine

C14H17ClF3N3 — CID 115502152

IUPAC2-[2-(1-chloroethyl)-5-(trifluoromethyl)benzimidazol-1-yl]-N,N-dimethylethanamine
SMILESCC(Cl)c1nc2cc(C(F)(F)F)ccc2n1CCN(C)C
InChIInChI=1S/C14H17ClF3N3/c1-9(15)13-19-11-8-10(14(16,17)18)4-5-12(11)21(13)7-6-20(2)3/h4-5,8-9H,6-7H2,1-3H3
InChIKeyPGUQUZZZHVGFTG-UHFFFAOYSA-N
MW319.76 g/mol
LogP3.92
Rot. Bonds4

About 2-[2-(1-chloroethyl)-5-(trifluoromethyl)benzimidazol-1-yl]-N,N-dimethylethanamine

2-[2-(1-chloroethyl)-5-(trifluoromethyl)benzimidazol-1-yl]-N,N-dimethylethanamine (PubChem CID 115502152) has the molecular formula C14H17ClF3N3 and a molecular weight of 319.76 g/mol. Its IUPAC name is 2-[2-(1-chloroethyl)-5-(trifluoromethyl)benzimidazol-1-yl]-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-[2-(1-chloroethyl)-5-(trifluoromethyl)benzimidazol-1-yl]-N,N-dimethylethanamine
PubChem CID115502152
Molecular FormulaC14H17ClF3N3
Molecular Weight319.76 g/mol
Exact Mass319.11
IUPAC Name2-[2-(1-chloroethyl)-5-(trifluoromethyl)benzimidazol-1-yl]-N,N-dimethylethanamine
SMILESCC(Cl)c1nc2cc(C(F)(F)F)ccc2n1CCN(C)C
InChIInChI=1S/C14H17ClF3N3/c1-9(15)13-19-11-8-10(14(16,17)18)4-5-12(11)21(13)7-6-20(2)3/h4-5,8-9H,6-7H2,1-3H3
InChIKeyPGUQUZZZHVGFTG-UHFFFAOYSA-N
XLogP3.92
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.76
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(1-chloroethyl)-5-propan-2-ylbenzimidazol-1-yl]-N,N-dimethylethanamine
CID 82334199
2-[2-(1-chloroethyl)-5-ethylbenzimidazol-1-yl]-N,N-dimethylethanamine
CID 82333823
2-butan-2-yl-1-propyl-5-(trifluoromethyl)benzimidazole
CID 46310677
1-[1-[2-(dimethylamino)ethyl]-5-propan-2-ylbenzimidazol-2-yl]ethanamine
CID 82333992
2-[5-bromo-2-(1-chloroethyl)benzimidazol-1-yl]-N-ethyl-N-methylethanamine
CID 62640923
3-[2-butan-2-yl-5-(trifluoromethyl)benzimidazol-1-yl]propan-1-ol
CID 46308378
1-[2-propan-2-yl-5-(trifluoromethyl)benzimidazol-1-yl]propan-2-ol
CID 46308238
1-[1-(2-methylpropyl)-5-(trifluoromethyl)benzimidazol-2-yl]ethanol
CID 46310827
2-(1-chloroethyl)-1-(1-cyclopropylethyl)-5-(trifluoromethyl)benzimidazole
CID 115502219
3-[2-(methoxymethyl)-5-(trifluoromethyl)benzimidazol-1-yl]-N,N-dimethylpropan-1-amine
CID 46308922
3-[2-(1-chloroethyl)imidazo[4,5-c]pyridin-1-yl]-N,N-dimethylpropan-1-amine
CID 79292216
3-[2-(1-chloroethyl)-5-fluorobenzimidazol-1-yl]-N,N,2,2-tetramethylpropan-1-amine
CID 43666167

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-chloroethyl)-5-(trifluoromethyl)benzimidazol-1-yl]-N,N-dimethylethanamine?
The IUPAC name of 2-[2-(1-chloroethyl)-5-(trifluoromethyl)benzimidazol-1-yl]-N,N-dimethylethanamine (CID 115502152) is 2-[2-(1-chloroethyl)-5-(trifluoromethyl)benzimidazol-1-yl]-N,N-dimethylethanamine.
What is the SMILES notation for 2-[2-(1-chloroethyl)-5-(trifluoromethyl)benzimidazol-1-yl]-N,N-dimethylethanamine?
The canonical SMILES for 2-[2-(1-chloroethyl)-5-(trifluoromethyl)benzimidazol-1-yl]-N,N-dimethylethanamine is CC(Cl)c1nc2cc(C(F)(F)F)ccc2n1CCN(C)C.
What is the InChIKey of 2-[2-(1-chloroethyl)-5-(trifluoromethyl)benzimidazol-1-yl]-N,N-dimethylethanamine?
The InChIKey is PGUQUZZZHVGFTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClF3N3/c1-9(15)13-19-11-8-10(14(16,17)18)4-5-12(11)21(13)7-6-20(2)3/h4-5,8-9H,6-7H2,1-3H3.
What are the key properties of 2-[2-(1-chloroethyl)-5-(trifluoromethyl)benzimidazol-1-yl]-N,N-dimethylethanamine?
2-[2-(1-chloroethyl)-5-(trifluoromethyl)benzimidazol-1-yl]-N,N-dimethylethanamine has a molecular weight of 319.76 g/mol, XLogP of 3.92, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-chloroethyl)-5-(trifluoromethyl)benzimidazol-1-yl]-N,N-dimethylethanamine is sourced from PubChem (CID 115502152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).