3-[2-amino-4-(trifluoromethyl)phenyl]sulfanylpropanoic acid

C10H10F3NO2S — CID 61320071

IUPAC3-[2-amino-4-(trifluoromethyl)phenyl]sulfanylpropanoic acid
SMILESNc1cc(C(F)(F)F)ccc1SCCC(=O)O
InChIInChI=1S/C10H10F3NO2S/c11-10(12,13)6-1-2-8(7(14)5-6)17-4-3-9(15)16/h1-2,5H,3-4,14H2,(H,15,16)
InChIKeyASOHIUKGSQPTCZ-UHFFFAOYSA-N
MW265.26 g/mol
LogP2.85
Rot. Bonds4

About 3-[2-amino-4-(trifluoromethyl)phenyl]sulfanylpropanoic acid

3-[2-amino-4-(trifluoromethyl)phenyl]sulfanylpropanoic acid (PubChem CID 61320071) has the molecular formula C10H10F3NO2S and a molecular weight of 265.26 g/mol. Its IUPAC name is 3-[2-amino-4-(trifluoromethyl)phenyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name3-[2-amino-4-(trifluoromethyl)phenyl]sulfanylpropanoic acid
PubChem CID61320071
Molecular FormulaC10H10F3NO2S
Molecular Weight265.26 g/mol
Exact Mass265.04
IUPAC Name3-[2-amino-4-(trifluoromethyl)phenyl]sulfanylpropanoic acid
SMILESNc1cc(C(F)(F)F)ccc1SCCC(=O)O
InChIInChI=1S/C10H10F3NO2S/c11-10(12,13)6-1-2-8(7(14)5-6)17-4-3-9(15)16/h1-2,5H,3-4,14H2,(H,15,16)
InChIKeyASOHIUKGSQPTCZ-UHFFFAOYSA-N
XLogP2.85
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.26
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[2-amino-4-(trifluoromethyl)phenyl]sulfanyl-N-cyclopropylpropanamide
CID 62626845
3-[2-amino-4-(trifluoromethyl)phenyl]sulfanyl-N-(methylcarbamoyl)propanamide
CID 43251125
2-[2-amino-4-(trifluoromethyl)phenyl]sulfanylacetamide
CID 43134958
N-[2-[2-amino-4-(trifluoromethyl)phenyl]sulfanylethyl]acetamide
CID 43251149
2-(3-methylbutylsulfanyl)-5-(trifluoromethyl)aniline
CID 43134932
2-pentylsulfanyl-5-(trifluoromethyl)aniline
CID 43134930
2-(2,2,2-trifluoroethylsulfanyl)-5-(trifluoromethyl)aniline
CID 43134972
2-[2-amino-4-(trifluoromethyl)phenyl]sulfanyl-N-carbamoylacetamide
CID 43247407
3-(2-amino-4,5-difluorophenyl)sulfanylpropanoic acid
CID 164874487
3-[3-(trifluoromethyl)phenyl]sulfanylpropanoic acid
CID 2817407
2-[2-amino-4-(trifluoromethyl)phenyl]sulfanyl-N,N-diethylacetamide
CID 43247403
5-[[2-amino-4-(trifluoromethyl)phenyl]sulfanylmethyl]-1,2-oxazole-3-carboxylic acid
CID 61397371

Frequently Asked Questions

What is the IUPAC name of 3-[2-amino-4-(trifluoromethyl)phenyl]sulfanylpropanoic acid?
The IUPAC name of 3-[2-amino-4-(trifluoromethyl)phenyl]sulfanylpropanoic acid (CID 61320071) is 3-[2-amino-4-(trifluoromethyl)phenyl]sulfanylpropanoic acid.
What is the SMILES notation for 3-[2-amino-4-(trifluoromethyl)phenyl]sulfanylpropanoic acid?
The canonical SMILES for 3-[2-amino-4-(trifluoromethyl)phenyl]sulfanylpropanoic acid is Nc1cc(C(F)(F)F)ccc1SCCC(=O)O.
What is the InChIKey of 3-[2-amino-4-(trifluoromethyl)phenyl]sulfanylpropanoic acid?
The InChIKey is ASOHIUKGSQPTCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F3NO2S/c11-10(12,13)6-1-2-8(7(14)5-6)17-4-3-9(15)16/h1-2,5H,3-4,14H2,(H,15,16).
What are the key properties of 3-[2-amino-4-(trifluoromethyl)phenyl]sulfanylpropanoic acid?
3-[2-amino-4-(trifluoromethyl)phenyl]sulfanylpropanoic acid has a molecular weight of 265.26 g/mol, XLogP of 2.85, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-amino-4-(trifluoromethyl)phenyl]sulfanylpropanoic acid is sourced from PubChem (CID 61320071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).