2-[2-[3-[2-(trifluoromethyl)phenyl]butanoylamino]ethylsulfanyl]acetic acid

C15H18F3NO3S — CID 119242380

IUPAC2-[2-[3-[2-(trifluoromethyl)phenyl]butanoylamino]ethylsulfanyl]acetic acid
SMILESCC(CC(=O)NCCSCC(=O)O)c1ccccc1C(F)(F)F
InChIInChI=1S/C15H18F3NO3S/c1-10(8-13(20)19-6-7-23-9-14(21)22)11-4-2-3-5-12(11)15(16,17)18/h2-5,10H,6-9H2,1H3,(H,19,20)(H,21,22)
InChIKeyUKGGMIRYSHIVHU-UHFFFAOYSA-N
MW349.37 g/mol
LogP3.13
Rot. Bonds8

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

2-[2-[3-[2-(trifluoromethyl)phenyl]butanoylamino]ethylsulfanyl]acetic acid (PubChem CID 119242380) has the molecular formula C15H18F3NO3S and a molecular weight of 349.37 g/mol. Its IUPAC name is 2-[2-[3-[2-(trifluoromethyl)phenyl]butanoylamino]ethylsulfanyl]acetic acid.

Molecular Properties

Compound Name2-[2-[3-[2-(trifluoromethyl)phenyl]butanoylamino]ethylsulfanyl]acetic acid
PubChem CID119242380
Molecular FormulaC15H18F3NO3S
Molecular Weight349.37 g/mol
Exact Mass349.10
IUPAC Name2-[2-[3-[2-(trifluoromethyl)phenyl]butanoylamino]ethylsulfanyl]acetic acid
SMILESCC(CC(=O)NCCSCC(=O)O)c1ccccc1C(F)(F)F
InChIInChI=1S/C15H18F3NO3S/c1-10(8-13(20)19-6-7-23-9-14(21)22)11-4-2-3-5-12(11)15(16,17)18/h2-5,10H,6-9H2,1H3,(H,19,20)(H,21,22)
InChIKeyUKGGMIRYSHIVHU-UHFFFAOYSA-N
XLogP3.13
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.37
LogP ≤ 53.13
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

N-(3-aminopropyl)-3-[2-(trifluoromethyl)phenyl]butanamide;hydrochloride
CID 119408524
2-methyl-3-[3-[2-(trifluoromethyl)phenyl]butanoylamino]propanoic acid
CID 119237428
3-[3-[2-(trifluoromethyl)phenyl]butanoylamino]butanoic acid
CID 119221373
2-[2-[[2-(2-ethoxyphenyl)-2,2-difluoroacetyl]amino]ethylsulfanyl]acetic acid
CID 120526528
N-(2-pyrrolidin-3-ylethyl)-3-[2-(trifluoromethyl)phenyl]butanamide
CID 119537602
N-[3-(aminomethyl)pentan-3-yl]-3-[2-(trifluoromethyl)phenyl]butanamide
CID 119571655
2-[3-[3-[2-(trifluoromethyl)phenyl]butanoylamino]pyrazol-1-yl]acetic acid
CID 119231077
2-[2-[[2-(2-fluorophenyl)-2-methylpropanoyl]amino]ethylsulfanyl]acetic acid
CID 119242538
N-(3-methyl-2-pyridin-3-ylbutyl)-3-[2-(trifluoromethyl)phenyl]butanamide
CID 71860186
N-(2-aminoethyl)-2-[3-[2-(trifluoromethyl)phenyl]butanoylamino]benzamide
CID 120604289
N-(piperidin-3-ylmethyl)-3-[2-(trifluoromethyl)phenyl]butanamide;hydrochloride
CID 119464051
2-[2-oxo-2-[[2-(trifluoromethyl)phenyl]methylamino]ethyl]sulfanylacetic acid
CID 115580456

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-[2-(trifluoromethyl)phenyl]butanoylamino]ethylsulfanyl]acetic acid?
The IUPAC name of 2-[2-[3-[2-(trifluoromethyl)phenyl]butanoylamino]ethylsulfanyl]acetic acid (CID 119242380) is 2-[2-[3-[2-(trifluoromethyl)phenyl]butanoylamino]ethylsulfanyl]acetic acid.
What is the SMILES notation for 2-[2-[3-[2-(trifluoromethyl)phenyl]butanoylamino]ethylsulfanyl]acetic acid?
The canonical SMILES for 2-[2-[3-[2-(trifluoromethyl)phenyl]butanoylamino]ethylsulfanyl]acetic acid is CC(CC(=O)NCCSCC(=O)O)c1ccccc1C(F)(F)F.
What is the InChIKey of 2-[2-[3-[2-(trifluoromethyl)phenyl]butanoylamino]ethylsulfanyl]acetic acid?
The InChIKey is UKGGMIRYSHIVHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3NO3S/c1-10(8-13(20)19-6-7-23-9-14(21)22)11-4-2-3-5-12(11)15(16,17)18/h2-5,10H,6-9H2,1H3,(H,19,20)(H,21,22).
What are the key properties of 2-[2-[3-[2-(trifluoromethyl)phenyl]butanoylamino]ethylsulfanyl]acetic acid?
2-[2-[3-[2-(trifluoromethyl)phenyl]butanoylamino]ethylsulfanyl]acetic acid has a molecular weight of 349.37 g/mol, XLogP of 3.13, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-[2-(trifluoromethyl)phenyl]butanoylamino]ethylsulfanyl]acetic acid is sourced from PubChem (CID 119242380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).