2-[1-butyl-5-(trifluoromethyl)benzimidazol-2-yl]sulfanylacetic acid

C14H15F3N2O2S — CID 7063825

IUPAC2-[1-butyl-5-(trifluoromethyl)benzimidazol-2-yl]sulfanylacetic acid
SMILESCCCCn1c(SCC(=O)O)nc2cc(C(F)(F)F)ccc21
InChIInChI=1S/C14H15F3N2O2S/c1-2-3-6-19-11-5-4-9(14(15,16)17)7-10(11)18-13(19)22-8-12(20)21/h4-5,7H,2-3,6,8H2,1H3,(H,20,21)
InChIKeyHKZNNPXOHXDRCW-UHFFFAOYSA-N
MW332.35 g/mol
LogP4.03
Rot. Bonds6

About 2-[1-butyl-5-(trifluoromethyl)benzimidazol-2-yl]sulfanylacetic acid

2-[1-butyl-5-(trifluoromethyl)benzimidazol-2-yl]sulfanylacetic acid (PubChem CID 7063825) has the molecular formula C14H15F3N2O2S and a molecular weight of 332.35 g/mol. Its IUPAC name is 2-[1-butyl-5-(trifluoromethyl)benzimidazol-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[1-butyl-5-(trifluoromethyl)benzimidazol-2-yl]sulfanylacetic acid
PubChem CID7063825
Molecular FormulaC14H15F3N2O2S
Molecular Weight332.35 g/mol
Exact Mass332.08
IUPAC Name2-[1-butyl-5-(trifluoromethyl)benzimidazol-2-yl]sulfanylacetic acid
SMILESCCCCn1c(SCC(=O)O)nc2cc(C(F)(F)F)ccc21
InChIInChI=1S/C14H15F3N2O2S/c1-2-3-6-19-11-5-4-9(14(15,16)17)7-10(11)18-13(19)22-8-12(20)21/h4-5,7H,2-3,6,8H2,1H3,(H,20,21)
InChIKeyHKZNNPXOHXDRCW-UHFFFAOYSA-N
XLogP4.03
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.35
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-propyl-5-(trifluoromethyl)benzimidazol-2-yl]sulfanylacetic acid
CID 115501975
2-[1-butyl-5-(trifluoromethyl)benzimidazol-2-yl]sulfanyl-N-(1-hydroxypropan-2-yl)acetamide
CID 78857377
N-(4-acetamidophenyl)-2-[1-butyl-5-(trifluoromethyl)benzimidazol-2-yl]sulfanylacetamide
CID 25324095
2-[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]sulfanylacetic acid
CID 84617334
methyl 2-[[2-[1-butyl-5-(trifluoromethyl)benzimidazol-2-yl]sulfanylacetyl]amino]-2-methylpropanoate
CID 55609585
2-(5-iodo-1-pentylbenzimidazol-2-yl)sulfanylacetic acid
CID 66080353
2-[1-(dimethylamino)-5-(trifluoromethyl)benzimidazol-2-yl]sulfanylacetic acid
CID 83018564
2-[[2-[1-butyl-5-(trifluoromethyl)benzimidazol-2-yl]sulfanylacetyl]amino]-N-(furan-2-ylmethyl)acetamide
CID 55430200
1-butyl-5-(trifluoromethyl)benzimidazol-2-amine
CID 115501979
2-[5-bromo-1-(3-fluoropropyl)benzimidazol-2-yl]sulfanylacetic acid
CID 114267011
2-[1-[3-(dimethylamino)propyl]-5-iodobenzimidazol-2-yl]sulfanylacetic acid
CID 66079960
2-[5-iodo-1-(4-methylpentyl)benzimidazol-2-yl]sulfanylacetic acid
CID 66079792

Frequently Asked Questions

What is the IUPAC name of 2-[1-butyl-5-(trifluoromethyl)benzimidazol-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[1-butyl-5-(trifluoromethyl)benzimidazol-2-yl]sulfanylacetic acid (CID 7063825) is 2-[1-butyl-5-(trifluoromethyl)benzimidazol-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[1-butyl-5-(trifluoromethyl)benzimidazol-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[1-butyl-5-(trifluoromethyl)benzimidazol-2-yl]sulfanylacetic acid is CCCCn1c(SCC(=O)O)nc2cc(C(F)(F)F)ccc21.
What is the InChIKey of 2-[1-butyl-5-(trifluoromethyl)benzimidazol-2-yl]sulfanylacetic acid?
The InChIKey is HKZNNPXOHXDRCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3N2O2S/c1-2-3-6-19-11-5-4-9(14(15,16)17)7-10(11)18-13(19)22-8-12(20)21/h4-5,7H,2-3,6,8H2,1H3,(H,20,21).
What are the key properties of 2-[1-butyl-5-(trifluoromethyl)benzimidazol-2-yl]sulfanylacetic acid?
2-[1-butyl-5-(trifluoromethyl)benzimidazol-2-yl]sulfanylacetic acid has a molecular weight of 332.35 g/mol, XLogP of 4.03, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-butyl-5-(trifluoromethyl)benzimidazol-2-yl]sulfanylacetic acid is sourced from PubChem (CID 7063825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).