2-[2-(2-chloroethyl)-5-(trifluoromethyl)benzimidazol-1-yl]propanamide

C13H13ClF3N3O — CID 115502224

IUPAC2-[2-(2-chloroethyl)-5-(trifluoromethyl)benzimidazol-1-yl]propanamide
SMILESCC(C(N)=O)n1c(CCCl)nc2cc(C(F)(F)F)ccc21
InChIInChI=1S/C13H13ClF3N3O/c1-7(12(18)21)20-10-3-2-8(13(15,16)17)6-9(10)19-11(20)4-5-14/h2-3,6-7H,4-5H2,1H3,(H2,18,21)
InChIKeyVOHGJJFAEGWKMY-UHFFFAOYSA-N
MW319.71 g/mol
LogP2.88
Rot. Bonds4

About 2-[2-(2-chloroethyl)-5-(trifluoromethyl)benzimidazol-1-yl]propanamide

2-[2-(2-chloroethyl)-5-(trifluoromethyl)benzimidazol-1-yl]propanamide (PubChem CID 115502224) has the molecular formula C13H13ClF3N3O and a molecular weight of 319.71 g/mol. Its IUPAC name is 2-[2-(2-chloroethyl)-5-(trifluoromethyl)benzimidazol-1-yl]propanamide.

Molecular Properties

Compound Name2-[2-(2-chloroethyl)-5-(trifluoromethyl)benzimidazol-1-yl]propanamide
PubChem CID115502224
Molecular FormulaC13H13ClF3N3O
Molecular Weight319.71 g/mol
Exact Mass319.07
IUPAC Name2-[2-(2-chloroethyl)-5-(trifluoromethyl)benzimidazol-1-yl]propanamide
SMILESCC(C(N)=O)n1c(CCCl)nc2cc(C(F)(F)F)ccc21
InChIInChI=1S/C13H13ClF3N3O/c1-7(12(18)21)20-10-3-2-8(13(15,16)17)6-9(10)19-11(20)4-5-14/h2-3,6-7H,4-5H2,1H3,(H2,18,21)
InChIKeyVOHGJJFAEGWKMY-UHFFFAOYSA-N
XLogP2.88
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.71
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[2-(2-chloroethyl)-5-fluorobenzimidazol-1-yl]propanoate
CID 61499559
1-butan-2-yl-2-propyl-5-(trifluoromethyl)benzimidazole
CID 46309881
2-[7-chloro-2-(2-chloroethyl)benzimidazol-1-yl]propanamide
CID 43667658
2-(2-chloroethyl)-1-(2,2,2-trifluoroethyl)-5-(trifluoromethyl)benzimidazole
CID 115502173
2-(2-chloroethyl)-1-(2-methoxypropyl)-5-(trifluoromethyl)benzimidazole
CID 102699442
2-(chloromethyl)-1-pentan-2-yl-5-(trifluoromethyl)benzimidazole
CID 115502169
2-[2-(2-chloroethyl)-6-methylimidazo[4,5-b]pyridin-3-yl]propanamide
CID 79301792
1-propan-2-yl-2-[[4-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxamide
CID 135288306
2-[2-(1-chloroethyl)-5-fluorobenzimidazol-1-yl]propanamide
CID 43667651
1-butan-2-yl-2-(2-chloroethyl)-5-fluorobenzimidazole
CID 43666323
2-(2-chloroethyl)-1-cyclopentyl-5-(trifluoromethyl)benzimidazole
CID 115502183
1-pentan-3-yl-5-(trifluoromethyl)benzimidazol-2-amine
CID 115501988

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-chloroethyl)-5-(trifluoromethyl)benzimidazol-1-yl]propanamide?
The IUPAC name of 2-[2-(2-chloroethyl)-5-(trifluoromethyl)benzimidazol-1-yl]propanamide (CID 115502224) is 2-[2-(2-chloroethyl)-5-(trifluoromethyl)benzimidazol-1-yl]propanamide.
What is the SMILES notation for 2-[2-(2-chloroethyl)-5-(trifluoromethyl)benzimidazol-1-yl]propanamide?
The canonical SMILES for 2-[2-(2-chloroethyl)-5-(trifluoromethyl)benzimidazol-1-yl]propanamide is CC(C(N)=O)n1c(CCCl)nc2cc(C(F)(F)F)ccc21.
What is the InChIKey of 2-[2-(2-chloroethyl)-5-(trifluoromethyl)benzimidazol-1-yl]propanamide?
The InChIKey is VOHGJJFAEGWKMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClF3N3O/c1-7(12(18)21)20-10-3-2-8(13(15,16)17)6-9(10)19-11(20)4-5-14/h2-3,6-7H,4-5H2,1H3,(H2,18,21).
What are the key properties of 2-[2-(2-chloroethyl)-5-(trifluoromethyl)benzimidazol-1-yl]propanamide?
2-[2-(2-chloroethyl)-5-(trifluoromethyl)benzimidazol-1-yl]propanamide has a molecular weight of 319.71 g/mol, XLogP of 2.88, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-chloroethyl)-5-(trifluoromethyl)benzimidazol-1-yl]propanamide is sourced from PubChem (CID 115502224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).