2-[2-oxo-2-[1-[3-(trifluoromethyl)phenyl]ethylamino]ethyl]sulfanylacetic acid

C13H14F3NO3S — CID 115575103

IUPAC2-[2-oxo-2-[1-[3-(trifluoromethyl)phenyl]ethylamino]ethyl]sulfanylacetic acid
SMILESCC(NC(=O)CSCC(=O)O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H14F3NO3S/c1-8(17-11(18)6-21-7-12(19)20)9-3-2-4-10(5-9)13(14,15)16/h2-5,8H,6-7H2,1H3,(H,17,18)(H,19,20)
InChIKeyHKYQOSCBUKBMHP-UHFFFAOYSA-N
MW321.32 g/mol
LogP2.70
Rot. Bonds6

About 2-[2-oxo-2-[1-[3-(trifluoromethyl)phenyl]ethylamino]ethyl]sulfanylacetic acid

2-[2-oxo-2-[1-[3-(trifluoromethyl)phenyl]ethylamino]ethyl]sulfanylacetic acid (PubChem CID 115575103) has the molecular formula C13H14F3NO3S and a molecular weight of 321.32 g/mol. Its IUPAC name is 2-[2-oxo-2-[1-[3-(trifluoromethyl)phenyl]ethylamino]ethyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[2-oxo-2-[1-[3-(trifluoromethyl)phenyl]ethylamino]ethyl]sulfanylacetic acid
PubChem CID115575103
Molecular FormulaC13H14F3NO3S
Molecular Weight321.32 g/mol
Exact Mass321.06
IUPAC Name2-[2-oxo-2-[1-[3-(trifluoromethyl)phenyl]ethylamino]ethyl]sulfanylacetic acid
SMILESCC(NC(=O)CSCC(=O)O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H14F3NO3S/c1-8(17-11(18)6-21-7-12(19)20)9-3-2-4-10(5-9)13(14,15)16/h2-5,8H,6-7H2,1H3,(H,17,18)(H,19,20)
InChIKeyHKYQOSCBUKBMHP-UHFFFAOYSA-N
XLogP2.70
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.32
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(1R)-1-phenylethyl]-2-[3-(trifluoromethyl)phenyl]sulfanylacetamide
CID 2575823
2-(propan-2-ylamino)-N-[1-[3-(trifluoromethyl)phenyl]ethyl]acetamide
CID 60683177
2-(4-methoxyphenyl)sulfanyl-N-[1-[3-(trifluoromethyl)phenyl]ethyl]acetamide
CID 17475687
N-[1-[3-(trifluoromethyl)phenyl]ethyl]pentanamide
CID 78778424
3-amino-3-phenyl-N-[1-[3-(trifluoromethyl)phenyl]ethyl]propanamide;hydrochloride
CID 119948966
2-(2-methoxyethylamino)-N-[1-[3-(trifluoromethyl)phenyl]ethyl]acetamide
CID 78913899
2-[2-[1-(3-fluoro-4-methylphenyl)ethylamino]-2-oxoethyl]sulfanylacetic acid
CID 113427810
2-(2-chlorophenyl)-N-[1-[3-(trifluoromethyl)phenyl]ethyl]acetamide
CID 42907102
2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[1-[3-(trifluoromethyl)phenyl]ethyl]acetamide
CID 16549228
N-[1-(4-fluorophenyl)ethyl]-2-[3-(trifluoromethyl)phenyl]sulfanylacetamide
CID 17444667
3-(phenylcarbamoylamino)-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]propanamide
CID 40817603
(2R)-3-methyl-2-[[2-[3-(trifluoromethyl)phenyl]sulfanylacetyl]amino]butanoic acid
CID 119368167

Frequently Asked Questions

What is the IUPAC name of 2-[2-oxo-2-[1-[3-(trifluoromethyl)phenyl]ethylamino]ethyl]sulfanylacetic acid?
The IUPAC name of 2-[2-oxo-2-[1-[3-(trifluoromethyl)phenyl]ethylamino]ethyl]sulfanylacetic acid (CID 115575103) is 2-[2-oxo-2-[1-[3-(trifluoromethyl)phenyl]ethylamino]ethyl]sulfanylacetic acid.
What is the SMILES notation for 2-[2-oxo-2-[1-[3-(trifluoromethyl)phenyl]ethylamino]ethyl]sulfanylacetic acid?
The canonical SMILES for 2-[2-oxo-2-[1-[3-(trifluoromethyl)phenyl]ethylamino]ethyl]sulfanylacetic acid is CC(NC(=O)CSCC(=O)O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-[2-oxo-2-[1-[3-(trifluoromethyl)phenyl]ethylamino]ethyl]sulfanylacetic acid?
The InChIKey is HKYQOSCBUKBMHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3NO3S/c1-8(17-11(18)6-21-7-12(19)20)9-3-2-4-10(5-9)13(14,15)16/h2-5,8H,6-7H2,1H3,(H,17,18)(H,19,20).
What are the key properties of 2-[2-oxo-2-[1-[3-(trifluoromethyl)phenyl]ethylamino]ethyl]sulfanylacetic acid?
2-[2-oxo-2-[1-[3-(trifluoromethyl)phenyl]ethylamino]ethyl]sulfanylacetic acid has a molecular weight of 321.32 g/mol, XLogP of 2.70, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-oxo-2-[1-[3-(trifluoromethyl)phenyl]ethylamino]ethyl]sulfanylacetic acid is sourced from PubChem (CID 115575103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).