2-[prop-2-enyl-[2-(trifluoromethylsulfanyl)benzoyl]amino]acetic acid

C13H12F3NO3S — CID 79263048

IUPAC2-[prop-2-enyl-[2-(trifluoromethylsulfanyl)benzoyl]amino]acetic acid
SMILESC=CCN(CC(=O)O)C(=O)c1ccccc1SC(F)(F)F
InChIInChI=1S/C13H12F3NO3S/c1-2-7-17(8-11(18)19)12(20)9-5-3-4-6-10(9)21-13(14,15)16/h2-6H,1,7-8H2,(H,18,19)
InChIKeyLIQBZWWPEQGYJH-UHFFFAOYSA-N
MW319.30 g/mol
LogP3.01
Rot. Bonds6

About 2-[prop-2-enyl-[2-(trifluoromethylsulfanyl)benzoyl]amino]acetic acid

2-[prop-2-enyl-[2-(trifluoromethylsulfanyl)benzoyl]amino]acetic acid (PubChem CID 79263048) has the molecular formula C13H12F3NO3S and a molecular weight of 319.30 g/mol. Its IUPAC name is 2-[prop-2-enyl-[2-(trifluoromethylsulfanyl)benzoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[prop-2-enyl-[2-(trifluoromethylsulfanyl)benzoyl]amino]acetic acid
PubChem CID79263048
Molecular FormulaC13H12F3NO3S
Molecular Weight319.30 g/mol
Exact Mass319.05
IUPAC Name2-[prop-2-enyl-[2-(trifluoromethylsulfanyl)benzoyl]amino]acetic acid
SMILESC=CCN(CC(=O)O)C(=O)c1ccccc1SC(F)(F)F
InChIInChI=1S/C13H12F3NO3S/c1-2-7-17(8-11(18)19)12(20)9-5-3-4-6-10(9)21-13(14,15)16/h2-6H,1,7-8H2,(H,18,19)
InChIKeyLIQBZWWPEQGYJH-UHFFFAOYSA-N
XLogP3.01
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.30
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N,N-diethyl-2-(trifluoromethylsulfanyl)benzamide
CID 60753360
2-[benzoyl(prop-2-enyl)amino]acetic acid
CID 67991979
N,N-dipropyl-2-(trifluoromethylsulfanyl)benzamide
CID 78860224
2-[[2-(2-aminoethyl)benzoyl]-prop-2-enylamino]acetic acid
CID 79264345
2-[(2-chloro-3-fluorobenzoyl)-prop-2-enylamino]acetic acid
CID 81454566
2-[prop-2-enyl-[4-(trifluoromethyl)benzoyl]amino]acetic acid
CID 79264072
2-[(2,4-difluorobenzoyl)-prop-2-enylamino]acetic acid
CID 79263026
2-[(2-amino-2-oxoethyl)-[2-(difluoromethylsulfanyl)benzoyl]amino]acetic acid
CID 107434815
2-[[2-[(2-fluorobenzoyl)amino]acetyl]-prop-2-enylamino]acetic acid
CID 79265565
2-[(2-fluorobenzoyl)-(2,2,2-trifluoroethyl)amino]acetic acid
CID 78990578
2-[cyclopropylmethyl-[2-(difluoromethylsulfanyl)benzoyl]amino]acetic acid
CID 43655584
2-[(2-methyl-2-phenylpropanoyl)-prop-2-enylamino]acetic acid
CID 79265157

Frequently Asked Questions

What is the IUPAC name of 2-[prop-2-enyl-[2-(trifluoromethylsulfanyl)benzoyl]amino]acetic acid?
The IUPAC name of 2-[prop-2-enyl-[2-(trifluoromethylsulfanyl)benzoyl]amino]acetic acid (CID 79263048) is 2-[prop-2-enyl-[2-(trifluoromethylsulfanyl)benzoyl]amino]acetic acid.
What is the SMILES notation for 2-[prop-2-enyl-[2-(trifluoromethylsulfanyl)benzoyl]amino]acetic acid?
The canonical SMILES for 2-[prop-2-enyl-[2-(trifluoromethylsulfanyl)benzoyl]amino]acetic acid is C=CCN(CC(=O)O)C(=O)c1ccccc1SC(F)(F)F.
What is the InChIKey of 2-[prop-2-enyl-[2-(trifluoromethylsulfanyl)benzoyl]amino]acetic acid?
The InChIKey is LIQBZWWPEQGYJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3NO3S/c1-2-7-17(8-11(18)19)12(20)9-5-3-4-6-10(9)21-13(14,15)16/h2-6H,1,7-8H2,(H,18,19).
What are the key properties of 2-[prop-2-enyl-[2-(trifluoromethylsulfanyl)benzoyl]amino]acetic acid?
2-[prop-2-enyl-[2-(trifluoromethylsulfanyl)benzoyl]amino]acetic acid has a molecular weight of 319.30 g/mol, XLogP of 3.01, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[prop-2-enyl-[2-(trifluoromethylsulfanyl)benzoyl]amino]acetic acid is sourced from PubChem (CID 79263048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).