4-[[[2-(2,2,2-trifluoroethylsulfanyl)acetyl]amino]methyl]benzoic acid

C12H12F3NO3S — CID 120512069

IUPAC4-[[[2-(2,2,2-trifluoroethylsulfanyl)acetyl]amino]methyl]benzoic acid
SMILESO=C(CSCC(F)(F)F)NCc1ccc(C(=O)O)cc1
InChIInChI=1S/C12H12F3NO3S/c13-12(14,15)7-20-6-10(17)16-5-8-1-3-9(4-2-8)11(18)19/h1-4H,5-7H2,(H,16,17)(H,18,19)
InChIKeyNAGGZRDKXFPPGN-UHFFFAOYSA-N
MW307.29 g/mol
LogP2.30
Rot. Bonds6

About 4-[[[2-(2,2,2-trifluoroethylsulfanyl)acetyl]amino]methyl]benzoic acid

4-[[[2-(2,2,2-trifluoroethylsulfanyl)acetyl]amino]methyl]benzoic acid (PubChem CID 120512069) has the molecular formula C12H12F3NO3S and a molecular weight of 307.29 g/mol. Its IUPAC name is 4-[[[2-(2,2,2-trifluoroethylsulfanyl)acetyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[2-(2,2,2-trifluoroethylsulfanyl)acetyl]amino]methyl]benzoic acid
PubChem CID120512069
Molecular FormulaC12H12F3NO3S
Molecular Weight307.29 g/mol
Exact Mass307.05
IUPAC Name4-[[[2-(2,2,2-trifluoroethylsulfanyl)acetyl]amino]methyl]benzoic acid
SMILESO=C(CSCC(F)(F)F)NCc1ccc(C(=O)O)cc1
InChIInChI=1S/C12H12F3NO3S/c13-12(14,15)7-20-6-10(17)16-5-8-1-3-9(4-2-8)11(18)19/h1-4H,5-7H2,(H,16,17)(H,18,19)
InChIKeyNAGGZRDKXFPPGN-UHFFFAOYSA-N
XLogP2.30
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 ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 25270511
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2-[2-[(4-hydroxyphenyl)methylamino]-2-oxoethyl]sulfanylacetic acid
CID 114331303
3-[[2-(benzylamino)-2-oxoethyl]sulfanylmethyl]benzoic acid
CID 94804307
4-[[[5-(ethylamino)-5-oxopentanoyl]amino]methyl]benzoic acid
CID 119165562
4-methyl-3-[[2-(2,2,2-trifluoroethylsulfanyl)acetyl]amino]benzoic acid
CID 120522305
4-[[(5-oxo-5-phenylpentanoyl)amino]methyl]benzoic acid
CID 108796178
2-benzylsulfanyl-N-[(4-chlorophenyl)methyl]acetamide
CID 880125
4-[(benzylcarbamoylamino)methyl]benzoic acid
CID 61180965
4-[[[(3Z)-4-carboxybuta-1,3-dien-2-yl]amino]methyl]benzoic acid
CID 89222473
4-[(3,4-dimethylpentanoylamino)methyl]benzoic acid
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2-benzylsulfanyl-N-(2,2,2-trifluoroethyl)acetamide
CID 78760684

Frequently Asked Questions

What is the IUPAC name of 4-[[[2-(2,2,2-trifluoroethylsulfanyl)acetyl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[[2-(2,2,2-trifluoroethylsulfanyl)acetyl]amino]methyl]benzoic acid (CID 120512069) is 4-[[[2-(2,2,2-trifluoroethylsulfanyl)acetyl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[2-(2,2,2-trifluoroethylsulfanyl)acetyl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[[2-(2,2,2-trifluoroethylsulfanyl)acetyl]amino]methyl]benzoic acid is O=C(CSCC(F)(F)F)NCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[[2-(2,2,2-trifluoroethylsulfanyl)acetyl]amino]methyl]benzoic acid?
The InChIKey is NAGGZRDKXFPPGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3NO3S/c13-12(14,15)7-20-6-10(17)16-5-8-1-3-9(4-2-8)11(18)19/h1-4H,5-7H2,(H,16,17)(H,18,19).
What are the key properties of 4-[[[2-(2,2,2-trifluoroethylsulfanyl)acetyl]amino]methyl]benzoic acid?
4-[[[2-(2,2,2-trifluoroethylsulfanyl)acetyl]amino]methyl]benzoic acid has a molecular weight of 307.29 g/mol, XLogP of 2.30, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[2-(2,2,2-trifluoroethylsulfanyl)acetyl]amino]methyl]benzoic acid is sourced from PubChem (CID 120512069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).