4,4,4-trifluoro-3-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]butanoic acid

C12H11F3N2O3S — CID 63098932

IUPAC4,4,4-trifluoro-3-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]butanoic acid
SMILESCOc1ccc2nc(SC(CC(=O)O)C(F)(F)F)[nH]c2c1
InChIInChI=1S/C12H11F3N2O3S/c1-20-6-2-3-7-8(4-6)17-11(16-7)21-9(5-10(18)19)12(13,14)15/h2-4,9H,5H2,1H3,(H,16,17)(H,18,19)
InChIKeyJYSLTLNDCPBAOF-UHFFFAOYSA-N
MW320.29 g/mol
LogP3.07
Rot. Bonds5

About 4,4,4-trifluoro-3-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]butanoic acid

4,4,4-trifluoro-3-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]butanoic acid (PubChem CID 63098932) has the molecular formula C12H11F3N2O3S and a molecular weight of 320.29 g/mol. Its IUPAC name is 4,4,4-trifluoro-3-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]butanoic acid.

Molecular Properties

Compound Name4,4,4-trifluoro-3-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]butanoic acid
PubChem CID63098932
Molecular FormulaC12H11F3N2O3S
Molecular Weight320.29 g/mol
Exact Mass320.04
IUPAC Name4,4,4-trifluoro-3-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]butanoic acid
SMILESCOc1ccc2nc(SC(CC(=O)O)C(F)(F)F)[nH]c2c1
InChIInChI=1S/C12H11F3N2O3S/c1-20-6-2-3-7-8(4-6)17-11(16-7)21-9(5-10(18)19)12(13,14)15/h2-4,9H,5H2,1H3,(H,16,17)(H,18,19)
InChIKeyJYSLTLNDCPBAOF-UHFFFAOYSA-N
XLogP3.07
TPSA75.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.29
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-3-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]butanoic acid?
The IUPAC name of 4,4,4-trifluoro-3-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]butanoic acid (CID 63098932) is 4,4,4-trifluoro-3-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]butanoic acid.
What is the SMILES notation for 4,4,4-trifluoro-3-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]butanoic acid?
The canonical SMILES for 4,4,4-trifluoro-3-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]butanoic acid is COc1ccc2nc(SC(CC(=O)O)C(F)(F)F)[nH]c2c1.
What is the InChIKey of 4,4,4-trifluoro-3-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]butanoic acid?
The InChIKey is JYSLTLNDCPBAOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3N2O3S/c1-20-6-2-3-7-8(4-6)17-11(16-7)21-9(5-10(18)19)12(13,14)15/h2-4,9H,5H2,1H3,(H,16,17)(H,18,19).
What are the key properties of 4,4,4-trifluoro-3-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]butanoic acid?
4,4,4-trifluoro-3-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]butanoic acid has a molecular weight of 320.29 g/mol, XLogP of 3.07, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-3-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]butanoic acid is sourced from PubChem (CID 63098932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).