7-fluoro-3-[3-(trifluoromethyl)phenyl]-1H-benzimidazole-2-thione

C14H8F4N2S — CID 60789988

IUPAC7-fluoro-3-[3-(trifluoromethyl)phenyl]-1H-benzimidazole-2-thione
SMILESFc1cccc2c1[nH]c(=S)n2-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C14H8F4N2S/c15-10-5-2-6-11-12(10)19-13(21)20(11)9-4-1-3-8(7-9)14(16,17)18/h1-7H,(H,19,21)
InChIKeyAILYTPYUNLSPRG-UHFFFAOYSA-N
MW312.29 g/mol
LogP4.85
Rot. Bonds1

About 7-fluoro-3-[3-(trifluoromethyl)phenyl]-1H-benzimidazole-2-thione

7-fluoro-3-[3-(trifluoromethyl)phenyl]-1H-benzimidazole-2-thione (PubChem CID 60789988) has the molecular formula C14H8F4N2S and a molecular weight of 312.29 g/mol. Its IUPAC name is 7-fluoro-3-[3-(trifluoromethyl)phenyl]-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name7-fluoro-3-[3-(trifluoromethyl)phenyl]-1H-benzimidazole-2-thione
PubChem CID60789988
Molecular FormulaC14H8F4N2S
Molecular Weight312.29 g/mol
Exact Mass312.03
IUPAC Name7-fluoro-3-[3-(trifluoromethyl)phenyl]-1H-benzimidazole-2-thione
SMILESFc1cccc2c1[nH]c(=S)n2-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C14H8F4N2S/c15-10-5-2-6-11-12(10)19-13(21)20(11)9-4-1-3-8(7-9)14(16,17)18/h1-7H,(H,19,21)
InChIKeyAILYTPYUNLSPRG-UHFFFAOYSA-N
XLogP4.85
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.29
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

7-fluoro-3-(3-fluorophenyl)-1H-benzimidazole-2-thione
CID 60788527
7-fluoro-3-(4-fluoro-3-methylphenyl)-1H-benzimidazole-2-thione
CID 63546579
3-(4-chlorophenyl)-7-fluoro-1H-benzimidazole-2-thione
CID 60788639
3-(2,4-difluorophenyl)-7-fluoro-1H-benzimidazole-2-thione
CID 60789138
7-chloro-3-(3-fluorophenyl)-1H-benzimidazole-2-thione
CID 104836172
7-chloro-3-[3-(trifluoromethyl)phenyl]-1H-benzimidazol-2-one
CID 117206797
7-fluoro-3-(4-propan-2-yloxyphenyl)-1H-benzimidazole-2-thione
CID 60789008
4,5-bis(sulfanyl)-1,3-bis[3-(trifluoromethyl)phenyl]imidazole-2-thione
CID 169074232
3-amino-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-5-thione
CID 64571294
7-chloro-3-(3,5-difluorophenyl)-1H-benzimidazole-2-thione
CID 104836238
4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1H-quinazoline-7-carboxylic acid
CID 3441244
3-(3-fluorophenyl)-1H-benzimidazole-2-thione
CID 29067670

Frequently Asked Questions

What is the IUPAC name of 7-fluoro-3-[3-(trifluoromethyl)phenyl]-1H-benzimidazole-2-thione?
The IUPAC name of 7-fluoro-3-[3-(trifluoromethyl)phenyl]-1H-benzimidazole-2-thione (CID 60789988) is 7-fluoro-3-[3-(trifluoromethyl)phenyl]-1H-benzimidazole-2-thione.
What is the SMILES notation for 7-fluoro-3-[3-(trifluoromethyl)phenyl]-1H-benzimidazole-2-thione?
The canonical SMILES for 7-fluoro-3-[3-(trifluoromethyl)phenyl]-1H-benzimidazole-2-thione is Fc1cccc2c1[nH]c(=S)n2-c1cccc(C(F)(F)F)c1.
What is the InChIKey of 7-fluoro-3-[3-(trifluoromethyl)phenyl]-1H-benzimidazole-2-thione?
The InChIKey is AILYTPYUNLSPRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8F4N2S/c15-10-5-2-6-11-12(10)19-13(21)20(11)9-4-1-3-8(7-9)14(16,17)18/h1-7H,(H,19,21).
What are the key properties of 7-fluoro-3-[3-(trifluoromethyl)phenyl]-1H-benzimidazole-2-thione?
7-fluoro-3-[3-(trifluoromethyl)phenyl]-1H-benzimidazole-2-thione has a molecular weight of 312.29 g/mol, XLogP of 4.85, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-3-[3-(trifluoromethyl)phenyl]-1H-benzimidazole-2-thione is sourced from PubChem (CID 60789988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).