2-[2-amino-4-(trifluoromethyl)phenyl]sulfanylbutanoic acid

C11H12F3NO2S — CID 61317618

IUPAC2-[2-amino-4-(trifluoromethyl)phenyl]sulfanylbutanoic acid
SMILESCCC(Sc1ccc(C(F)(F)F)cc1N)C(=O)O
InChIInChI=1S/C11H12F3NO2S/c1-2-8(10(16)17)18-9-4-3-6(5-7(9)15)11(12,13)14/h3-5,8H,2,15H2,1H3,(H,16,17)
InChIKeyMJPBFKIBKXNHCQ-UHFFFAOYSA-N
MW279.28 g/mol
LogP3.24
Rot. Bonds4

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

2-[2-amino-4-(trifluoromethyl)phenyl]sulfanylbutanoic acid (PubChem CID 61317618) has the molecular formula C11H12F3NO2S and a molecular weight of 279.28 g/mol. Its IUPAC name is 2-[2-amino-4-(trifluoromethyl)phenyl]sulfanylbutanoic acid.

Molecular Properties

Compound Name2-[2-amino-4-(trifluoromethyl)phenyl]sulfanylbutanoic acid
PubChem CID61317618
Molecular FormulaC11H12F3NO2S
Molecular Weight279.28 g/mol
Exact Mass279.05
IUPAC Name2-[2-amino-4-(trifluoromethyl)phenyl]sulfanylbutanoic acid
SMILESCCC(Sc1ccc(C(F)(F)F)cc1N)C(=O)O
InChIInChI=1S/C11H12F3NO2S/c1-2-8(10(16)17)18-9-4-3-6(5-7(9)15)11(12,13)14/h3-5,8H,2,15H2,1H3,(H,16,17)
InChIKeyMJPBFKIBKXNHCQ-UHFFFAOYSA-N
XLogP3.24
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.28
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-amino-4-(trifluoromethyl)phenyl]sulfanylbutanoic acid?
The IUPAC name of 2-[2-amino-4-(trifluoromethyl)phenyl]sulfanylbutanoic acid (CID 61317618) is 2-[2-amino-4-(trifluoromethyl)phenyl]sulfanylbutanoic acid.
What is the SMILES notation for 2-[2-amino-4-(trifluoromethyl)phenyl]sulfanylbutanoic acid?
The canonical SMILES for 2-[2-amino-4-(trifluoromethyl)phenyl]sulfanylbutanoic acid is CCC(Sc1ccc(C(F)(F)F)cc1N)C(=O)O.
What is the InChIKey of 2-[2-amino-4-(trifluoromethyl)phenyl]sulfanylbutanoic acid?
The InChIKey is MJPBFKIBKXNHCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3NO2S/c1-2-8(10(16)17)18-9-4-3-6(5-7(9)15)11(12,13)14/h3-5,8H,2,15H2,1H3,(H,16,17).
What are the key properties of 2-[2-amino-4-(trifluoromethyl)phenyl]sulfanylbutanoic acid?
2-[2-amino-4-(trifluoromethyl)phenyl]sulfanylbutanoic acid has a molecular weight of 279.28 g/mol, XLogP of 3.24, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-amino-4-(trifluoromethyl)phenyl]sulfanylbutanoic acid is sourced from PubChem (CID 61317618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).