2-[2-oxo-2-[[2-(trifluoromethyl)phenyl]methylamino]ethyl]sulfanylacetic acid

C12H12F3NO3S — CID 115580456

IUPAC2-[2-oxo-2-[[2-(trifluoromethyl)phenyl]methylamino]ethyl]sulfanylacetic acid
SMILESO=C(O)CSCC(=O)NCc1ccccc1C(F)(F)F
InChIInChI=1S/C12H12F3NO3S/c13-12(14,15)9-4-2-1-3-8(9)5-16-10(17)6-20-7-11(18)19/h1-4H,5-7H2,(H,16,17)(H,18,19)
InChIKeyBLTHIUXVFQBEAV-UHFFFAOYSA-N
MW307.29 g/mol
LogP2.14
Rot. Bonds6

About 2-[2-oxo-2-[[2-(trifluoromethyl)phenyl]methylamino]ethyl]sulfanylacetic acid

2-[2-oxo-2-[[2-(trifluoromethyl)phenyl]methylamino]ethyl]sulfanylacetic acid (PubChem CID 115580456) has the molecular formula C12H12F3NO3S and a molecular weight of 307.29 g/mol. Its IUPAC name is 2-[2-oxo-2-[[2-(trifluoromethyl)phenyl]methylamino]ethyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[2-oxo-2-[[2-(trifluoromethyl)phenyl]methylamino]ethyl]sulfanylacetic acid
PubChem CID115580456
Molecular FormulaC12H12F3NO3S
Molecular Weight307.29 g/mol
Exact Mass307.05
IUPAC Name2-[2-oxo-2-[[2-(trifluoromethyl)phenyl]methylamino]ethyl]sulfanylacetic acid
SMILESO=C(O)CSCC(=O)NCc1ccccc1C(F)(F)F
InChIInChI=1S/C12H12F3NO3S/c13-12(14,15)9-4-2-1-3-8(9)5-16-10(17)6-20-7-11(18)19/h1-4H,5-7H2,(H,16,17)(H,18,19)
InChIKeyBLTHIUXVFQBEAV-UHFFFAOYSA-N
XLogP2.14
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.29
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-chloro-N-[[2-(trifluoromethyl)phenyl]methyl]acetamide
CID 57455734
2-(ethylamino)-N-[[2-(trifluoromethyl)phenyl]methyl]acetamide
CID 55129029
3-methoxy-N-[[2-(trifluoromethyl)phenyl]methyl]propanamide
CID 110480450
2-propan-2-yloxy-N-[[2-(trifluoromethyl)phenyl]methyl]acetamide
CID 112686778
2-(2-methoxyethylamino)-N-[[2-(trifluoromethyl)phenyl]methyl]acetamide
CID 79282836
3-(aminomethyl)-N-[[2-(trifluoromethyl)phenyl]methyl]pentanamide
CID 81079708
2-chloro-N-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]acetamide
CID 62880642
N-(2,2,2-trifluoroethyl)-2-[[2-(trifluoromethyl)phenyl]methylamino]acetamide
CID 60957323
N-ethyl-2-[[2-(trifluoromethyl)phenyl]methylamino]acetamide
CID 43398909
2-[2-[(2,4-difluorophenyl)methylamino]-2-oxoethyl]sulfanylacetic acid
CID 112684608
4-methoxy-N-[[2-(trifluoromethyl)phenyl]methyl]butanamide
CID 126520228
2-(1H-indol-3-yl)-N-[[2-(trifluoromethyl)phenyl]methyl]acetamide
CID 20969118

Frequently Asked Questions

What is the IUPAC name of 2-[2-oxo-2-[[2-(trifluoromethyl)phenyl]methylamino]ethyl]sulfanylacetic acid?
The IUPAC name of 2-[2-oxo-2-[[2-(trifluoromethyl)phenyl]methylamino]ethyl]sulfanylacetic acid (CID 115580456) is 2-[2-oxo-2-[[2-(trifluoromethyl)phenyl]methylamino]ethyl]sulfanylacetic acid.
What is the SMILES notation for 2-[2-oxo-2-[[2-(trifluoromethyl)phenyl]methylamino]ethyl]sulfanylacetic acid?
The canonical SMILES for 2-[2-oxo-2-[[2-(trifluoromethyl)phenyl]methylamino]ethyl]sulfanylacetic acid is O=C(O)CSCC(=O)NCc1ccccc1C(F)(F)F.
What is the InChIKey of 2-[2-oxo-2-[[2-(trifluoromethyl)phenyl]methylamino]ethyl]sulfanylacetic acid?
The InChIKey is BLTHIUXVFQBEAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3NO3S/c13-12(14,15)9-4-2-1-3-8(9)5-16-10(17)6-20-7-11(18)19/h1-4H,5-7H2,(H,16,17)(H,18,19).
What are the key properties of 2-[2-oxo-2-[[2-(trifluoromethyl)phenyl]methylamino]ethyl]sulfanylacetic acid?
2-[2-oxo-2-[[2-(trifluoromethyl)phenyl]methylamino]ethyl]sulfanylacetic acid has a molecular weight of 307.29 g/mol, XLogP of 2.14, 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-[[2-(trifluoromethyl)phenyl]methylamino]ethyl]sulfanylacetic acid is sourced from PubChem (CID 115580456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).