5-[2-amino-4-(trifluoromethyl)phenyl]sulfanylpentanoic acid

C12H14F3NO2S — CID 61320280

IUPAC5-[2-amino-4-(trifluoromethyl)phenyl]sulfanylpentanoic acid
SMILESNc1cc(C(F)(F)F)ccc1SCCCCC(=O)O
InChIInChI=1S/C12H14F3NO2S/c13-12(14,15)8-4-5-10(9(16)7-8)19-6-2-1-3-11(17)18/h4-5,7H,1-3,6,16H2,(H,17,18)
InChIKeyFBRMCCUJUMLVHA-UHFFFAOYSA-N
MW293.31 g/mol
LogP3.63
Rot. Bonds6

About 5-[2-amino-4-(trifluoromethyl)phenyl]sulfanylpentanoic acid

5-[2-amino-4-(trifluoromethyl)phenyl]sulfanylpentanoic acid (PubChem CID 61320280) has the molecular formula C12H14F3NO2S and a molecular weight of 293.31 g/mol. Its IUPAC name is 5-[2-amino-4-(trifluoromethyl)phenyl]sulfanylpentanoic acid.

Molecular Properties

Compound Name5-[2-amino-4-(trifluoromethyl)phenyl]sulfanylpentanoic acid
PubChem CID61320280
Molecular FormulaC12H14F3NO2S
Molecular Weight293.31 g/mol
Exact Mass293.07
IUPAC Name5-[2-amino-4-(trifluoromethyl)phenyl]sulfanylpentanoic acid
SMILESNc1cc(C(F)(F)F)ccc1SCCCCC(=O)O
InChIInChI=1S/C12H14F3NO2S/c13-12(14,15)8-4-5-10(9(16)7-8)19-6-2-1-3-11(17)18/h4-5,7H,1-3,6,16H2,(H,17,18)
InChIKeyFBRMCCUJUMLVHA-UHFFFAOYSA-N
XLogP3.63
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.31
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[2-amino-4-(trifluoromethyl)phenyl]sulfanylpentanoic acid?
The IUPAC name of 5-[2-amino-4-(trifluoromethyl)phenyl]sulfanylpentanoic acid (CID 61320280) is 5-[2-amino-4-(trifluoromethyl)phenyl]sulfanylpentanoic acid.
What is the SMILES notation for 5-[2-amino-4-(trifluoromethyl)phenyl]sulfanylpentanoic acid?
The canonical SMILES for 5-[2-amino-4-(trifluoromethyl)phenyl]sulfanylpentanoic acid is Nc1cc(C(F)(F)F)ccc1SCCCCC(=O)O.
What is the InChIKey of 5-[2-amino-4-(trifluoromethyl)phenyl]sulfanylpentanoic acid?
The InChIKey is FBRMCCUJUMLVHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3NO2S/c13-12(14,15)8-4-5-10(9(16)7-8)19-6-2-1-3-11(17)18/h4-5,7H,1-3,6,16H2,(H,17,18).
What are the key properties of 5-[2-amino-4-(trifluoromethyl)phenyl]sulfanylpentanoic acid?
5-[2-amino-4-(trifluoromethyl)phenyl]sulfanylpentanoic acid has a molecular weight of 293.31 g/mol, XLogP of 3.63, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-amino-4-(trifluoromethyl)phenyl]sulfanylpentanoic acid is sourced from PubChem (CID 61320280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).