2-(2-chloroethyl)-4-fluoro-1-(3,3,3-trifluoropropyl)benzimidazole

C12H11ClF4N2 — CID 55174174

IUPAC2-(2-chloroethyl)-4-fluoro-1-(3,3,3-trifluoropropyl)benzimidazole
SMILESFc1cccc2c1nc(CCCl)n2CCC(F)(F)F
InChIInChI=1S/C12H11ClF4N2/c13-6-4-10-18-11-8(14)2-1-3-9(11)19(10)7-5-12(15,16)17/h1-3H,4-7H2
InChIKeyUVBCQXWQHDCYKU-UHFFFAOYSA-N
MW294.68 g/mol
LogP3.91
Rot. Bonds4

About 2-(2-chloroethyl)-4-fluoro-1-(3,3,3-trifluoropropyl)benzimidazole

2-(2-chloroethyl)-4-fluoro-1-(3,3,3-trifluoropropyl)benzimidazole (PubChem CID 55174174) has the molecular formula C12H11ClF4N2 and a molecular weight of 294.68 g/mol. Its IUPAC name is 2-(2-chloroethyl)-4-fluoro-1-(3,3,3-trifluoropropyl)benzimidazole.

Molecular Properties

Compound Name2-(2-chloroethyl)-4-fluoro-1-(3,3,3-trifluoropropyl)benzimidazole
PubChem CID55174174
Molecular FormulaC12H11ClF4N2
Molecular Weight294.68 g/mol
Exact Mass294.05
IUPAC Name2-(2-chloroethyl)-4-fluoro-1-(3,3,3-trifluoropropyl)benzimidazole
SMILESFc1cccc2c1nc(CCCl)n2CCC(F)(F)F
InChIInChI=1S/C12H11ClF4N2/c13-6-4-10-18-11-8(14)2-1-3-9(11)19(10)7-5-12(15,16)17/h1-3H,4-7H2
InChIKeyUVBCQXWQHDCYKU-UHFFFAOYSA-N
XLogP3.91
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.68
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-2-(2-chloroethyl)-1-(4,4,4-trifluorobutyl)benzimidazole
CID 104838552
2-(2-chloroethyl)-4-fluoro-1-(2-methylsulfinylethyl)benzimidazole
CID 113480256
4-[2-[2-(2-chloroethyl)-4-fluorobenzimidazol-1-yl]ethyl]morpholine
CID 60788983
2-(2-chloroethyl)-4-fluoro-1-(5-methylhexyl)benzimidazole
CID 115326562
2-(2-chloroethyl)-4-fluoro-1-[(1-methylimidazol-2-yl)methyl]benzimidazole
CID 63295801
N-[2-[2-(2-chloroethyl)-4-fluorobenzimidazol-1-yl]ethyl]acetamide
CID 60788652
2-(chloromethyl)-4-fluoro-1-(2,2,2-trifluoroethyl)benzimidazole
CID 60789839
2-(2-chloroethyl)-4-fluoro-1-(4-propan-2-yloxybutyl)benzimidazole
CID 106005173
2-(2-chloroethyl)-4-fluoro-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzimidazole
CID 62118868
2-(2-chloroethyl)-4-fluoro-1-(2-methyl-3-methylsulfanylpropyl)benzimidazole
CID 63959766
2-(2-chloroethyl)-4-fluoro-1-(thiophen-3-ylmethyl)benzimidazole
CID 55173723
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CID 113471894

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloroethyl)-4-fluoro-1-(3,3,3-trifluoropropyl)benzimidazole?
The IUPAC name of 2-(2-chloroethyl)-4-fluoro-1-(3,3,3-trifluoropropyl)benzimidazole (CID 55174174) is 2-(2-chloroethyl)-4-fluoro-1-(3,3,3-trifluoropropyl)benzimidazole.
What is the SMILES notation for 2-(2-chloroethyl)-4-fluoro-1-(3,3,3-trifluoropropyl)benzimidazole?
The canonical SMILES for 2-(2-chloroethyl)-4-fluoro-1-(3,3,3-trifluoropropyl)benzimidazole is Fc1cccc2c1nc(CCCl)n2CCC(F)(F)F.
What is the InChIKey of 2-(2-chloroethyl)-4-fluoro-1-(3,3,3-trifluoropropyl)benzimidazole?
The InChIKey is UVBCQXWQHDCYKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClF4N2/c13-6-4-10-18-11-8(14)2-1-3-9(11)19(10)7-5-12(15,16)17/h1-3H,4-7H2.
What are the key properties of 2-(2-chloroethyl)-4-fluoro-1-(3,3,3-trifluoropropyl)benzimidazole?
2-(2-chloroethyl)-4-fluoro-1-(3,3,3-trifluoropropyl)benzimidazole has a molecular weight of 294.68 g/mol, XLogP of 3.91, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloroethyl)-4-fluoro-1-(3,3,3-trifluoropropyl)benzimidazole is sourced from PubChem (CID 55174174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).