2-(1-chloroethyl)-1-(thiolan-3-yl)-5-(trifluoromethyl)benzimidazole

C14H14ClF3N2S — CID 103063846

IUPAC2-(1-chloroethyl)-1-(thiolan-3-yl)-5-(trifluoromethyl)benzimidazole
SMILESCC(Cl)c1nc2cc(C(F)(F)F)ccc2n1C1CCSC1
InChIInChI=1S/C14H14ClF3N2S/c1-8(15)13-19-11-6-9(14(16,17)18)2-3-12(11)20(13)10-4-5-21-7-10/h2-3,6,8,10H,4-5,7H2,1H3
InChIKeyUTJSRFXQFGMZSA-UHFFFAOYSA-N
MW334.79 g/mol
LogP5.03
Rot. Bonds2

About 2-(1-chloroethyl)-1-(thiolan-3-yl)-5-(trifluoromethyl)benzimidazole

2-(1-chloroethyl)-1-(thiolan-3-yl)-5-(trifluoromethyl)benzimidazole (PubChem CID 103063846) has the molecular formula C14H14ClF3N2S and a molecular weight of 334.79 g/mol. Its IUPAC name is 2-(1-chloroethyl)-1-(thiolan-3-yl)-5-(trifluoromethyl)benzimidazole.

Molecular Properties

Compound Name2-(1-chloroethyl)-1-(thiolan-3-yl)-5-(trifluoromethyl)benzimidazole
PubChem CID103063846
Molecular FormulaC14H14ClF3N2S
Molecular Weight334.79 g/mol
Exact Mass334.05
IUPAC Name2-(1-chloroethyl)-1-(thiolan-3-yl)-5-(trifluoromethyl)benzimidazole
SMILESCC(Cl)c1nc2cc(C(F)(F)F)ccc2n1C1CCSC1
InChIInChI=1S/C14H14ClF3N2S/c1-8(15)13-19-11-6-9(14(16,17)18)2-3-12(11)20(13)10-4-5-21-7-10/h2-3,6,8,10H,4-5,7H2,1H3
InChIKeyUTJSRFXQFGMZSA-UHFFFAOYSA-N
XLogP5.03
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.79
LogP ≤ 55.03
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-(1-chloroethyl)-5,6-dimethyl-1-(thiolan-3-yl)benzimidazole
CID 114281467
2-(1-chloroethyl)-1-(1-cyclopropylethyl)-5-(trifluoromethyl)benzimidazole
CID 115502219
2-[2-(1-chloroethyl)-5-(trifluoromethyl)benzimidazol-1-yl]-N,N-dimethylethanamine
CID 115502152
2-(chloromethyl)-5-methyl-1-(thiolan-3-yl)benzimidazole
CID 103063828
2-(1-chloroethyl)-5-iodo-1-(oxan-4-yl)benzimidazole
CID 66081040
2-tert-butyl-1-(thiolan-3-yl)benzimidazol-5-amine
CID 103064824
2-(1-chloroethyl)-5-iodo-1-(oxolan-3-yl)benzimidazole
CID 80713559
2-(1-chloroethyl)-1-(3,3-dimethylcyclopentyl)-5-methylbenzimidazole
CID 114548609
2-(1-chloroethyl)-1-(3,4-dimethylcyclohexyl)-5-iodobenzimidazole
CID 66080093
2-(2-chloroethyl)-1-cyclopentyl-5-(trifluoromethyl)benzimidazole
CID 115502183
4-[2-[1-(4-chlorophenyl)propan-2-yl]-1-(thiolan-3-yl)benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole
CID 122642086
6-chloro-2-(1-chloroethyl)-1-cyclopropylbenzimidazole
CID 115470825

Frequently Asked Questions

What is the IUPAC name of 2-(1-chloroethyl)-1-(thiolan-3-yl)-5-(trifluoromethyl)benzimidazole?
The IUPAC name of 2-(1-chloroethyl)-1-(thiolan-3-yl)-5-(trifluoromethyl)benzimidazole (CID 103063846) is 2-(1-chloroethyl)-1-(thiolan-3-yl)-5-(trifluoromethyl)benzimidazole.
What is the SMILES notation for 2-(1-chloroethyl)-1-(thiolan-3-yl)-5-(trifluoromethyl)benzimidazole?
The canonical SMILES for 2-(1-chloroethyl)-1-(thiolan-3-yl)-5-(trifluoromethyl)benzimidazole is CC(Cl)c1nc2cc(C(F)(F)F)ccc2n1C1CCSC1.
What is the InChIKey of 2-(1-chloroethyl)-1-(thiolan-3-yl)-5-(trifluoromethyl)benzimidazole?
The InChIKey is UTJSRFXQFGMZSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClF3N2S/c1-8(15)13-19-11-6-9(14(16,17)18)2-3-12(11)20(13)10-4-5-21-7-10/h2-3,6,8,10H,4-5,7H2,1H3.
What are the key properties of 2-(1-chloroethyl)-1-(thiolan-3-yl)-5-(trifluoromethyl)benzimidazole?
2-(1-chloroethyl)-1-(thiolan-3-yl)-5-(trifluoromethyl)benzimidazole has a molecular weight of 334.79 g/mol, XLogP of 5.03, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-chloroethyl)-1-(thiolan-3-yl)-5-(trifluoromethyl)benzimidazole is sourced from PubChem (CID 103063846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).