2-[2-[3-(trifluoromethyl)phenyl]sulfanylethylamino]acetic acid

C11H12F3NO2S — CID 43465869

IUPAC2-[2-[3-(trifluoromethyl)phenyl]sulfanylethylamino]acetic acid
SMILESO=C(O)CNCCSc1cccc(C(F)(F)F)c1
InChIInChI=1S/C11H12F3NO2S/c12-11(13,14)8-2-1-3-9(6-8)18-5-4-15-7-10(16)17/h1-3,6,15H,4-5,7H2,(H,16,17)
InChIKeyWOBXXQPSOBTAHS-UHFFFAOYSA-N
MW279.28 g/mol
LogP2.47
Rot. Bonds6

About 2-[2-[3-(trifluoromethyl)phenyl]sulfanylethylamino]acetic acid

2-[2-[3-(trifluoromethyl)phenyl]sulfanylethylamino]acetic acid (PubChem CID 43465869) has the molecular formula C11H12F3NO2S and a molecular weight of 279.28 g/mol. Its IUPAC name is 2-[2-[3-(trifluoromethyl)phenyl]sulfanylethylamino]acetic acid.

Molecular Properties

Compound Name2-[2-[3-(trifluoromethyl)phenyl]sulfanylethylamino]acetic acid
PubChem CID43465869
Molecular FormulaC11H12F3NO2S
Molecular Weight279.28 g/mol
Exact Mass279.05
IUPAC Name2-[2-[3-(trifluoromethyl)phenyl]sulfanylethylamino]acetic acid
SMILESO=C(O)CNCCSc1cccc(C(F)(F)F)c1
InChIInChI=1S/C11H12F3NO2S/c12-11(13,14)8-2-1-3-9(6-8)18-5-4-15-7-10(16)17/h1-3,6,15H,4-5,7H2,(H,16,17)
InChIKeyWOBXXQPSOBTAHS-UHFFFAOYSA-N
XLogP2.47
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.28
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[4-(Aminomethyl)phenyl]sulfanylethylamino]acetic acid
CID 10466829
2-[2-(4-Cyanophenyl)sulfanylethylamino]acetic acid
CID 54583876
2-(2-Phenylsulfanylethylamino)acetic acid
CID 12201850
2-[2-(4-Fluorophenyl)sulfanylethylamino]acetic acid
CID 43465874
Acetic acid, ((4-methylphenyl)thio)-, compd. with 2,2'-iminobis(ethanol) (1:1)
CID 60051
d-Alanyl-2-[[4-(difluoromethyl)phenyl]thio]-glycine
CID 129661102
2-Amino-3-[3-(trifluoromethyl)phenyl]sulfonylpropanoic acid
CID 228806
L-Cysteine, S-(phenylmethyl)-N-(trifluoroacetyl)-
CID 14607547
(2S,4S)-4-[3-(trifluoromethyl)phenyl]sulfanylpyrrolidine-2-carboxylic acid
CID 68541245
2-Benzylsulfanylethanamine;2,2,2-trifluoroacetic acid
CID 86088843
s-[3-(Trifluoromethyl)phenyl]cysteine
CID 228394
(2S)-2-[[(2R)-2-aminopropanoyl]amino]-2-[4-(difluoromethyl)phenyl]sulfanylacetic acid
CID 10017904

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-(trifluoromethyl)phenyl]sulfanylethylamino]acetic acid?
The IUPAC name of 2-[2-[3-(trifluoromethyl)phenyl]sulfanylethylamino]acetic acid (CID 43465869) is 2-[2-[3-(trifluoromethyl)phenyl]sulfanylethylamino]acetic acid.
What is the SMILES notation for 2-[2-[3-(trifluoromethyl)phenyl]sulfanylethylamino]acetic acid?
The canonical SMILES for 2-[2-[3-(trifluoromethyl)phenyl]sulfanylethylamino]acetic acid is O=C(O)CNCCSc1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-[2-[3-(trifluoromethyl)phenyl]sulfanylethylamino]acetic acid?
The InChIKey is WOBXXQPSOBTAHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3NO2S/c12-11(13,14)8-2-1-3-9(6-8)18-5-4-15-7-10(16)17/h1-3,6,15H,4-5,7H2,(H,16,17).
What are the key properties of 2-[2-[3-(trifluoromethyl)phenyl]sulfanylethylamino]acetic acid?
2-[2-[3-(trifluoromethyl)phenyl]sulfanylethylamino]acetic acid has a molecular weight of 279.28 g/mol, XLogP of 2.47, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-(trifluoromethyl)phenyl]sulfanylethylamino]acetic acid is sourced from PubChem (CID 43465869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).