2-[prop-2-enyl-[4-(trifluoromethyl)benzoyl]amino]acetic acid

C13H12F3NO3 — CID 79264072

IUPAC2-[prop-2-enyl-[4-(trifluoromethyl)benzoyl]amino]acetic acid
SMILESC=CCN(CC(=O)O)C(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C13H12F3NO3/c1-2-7-17(8-11(18)19)12(20)9-3-5-10(6-4-9)13(14,15)16/h2-6H,1,7-8H2,(H,18,19)
InChIKeyDHRHUVXDSLESDP-UHFFFAOYSA-N
MW287.24 g/mol
LogP2.42
Rot. Bonds5

About 2-[prop-2-enyl-[4-(trifluoromethyl)benzoyl]amino]acetic acid

2-[prop-2-enyl-[4-(trifluoromethyl)benzoyl]amino]acetic acid (PubChem CID 79264072) has the molecular formula C13H12F3NO3 and a molecular weight of 287.24 g/mol. Its IUPAC name is 2-[prop-2-enyl-[4-(trifluoromethyl)benzoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[prop-2-enyl-[4-(trifluoromethyl)benzoyl]amino]acetic acid
PubChem CID79264072
Molecular FormulaC13H12F3NO3
Molecular Weight287.24 g/mol
Exact Mass287.08
IUPAC Name2-[prop-2-enyl-[4-(trifluoromethyl)benzoyl]amino]acetic acid
SMILESC=CCN(CC(=O)O)C(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C13H12F3NO3/c1-2-7-17(8-11(18)19)12(20)9-3-5-10(6-4-9)13(14,15)16/h2-6H,1,7-8H2,(H,18,19)
InChIKeyDHRHUVXDSLESDP-UHFFFAOYSA-N
XLogP2.42
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.24
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[benzoyl(prop-2-enyl)amino]acetic acid
CID 67991979
2-[[4-(dimethylamino)benzoyl]-prop-2-enylamino]acetic acid
CID 79264539
N-[(1-methylpyrrol-2-yl)methyl]-N-prop-2-enyl-4-(trifluoromethyl)benzamide
CID 42759947
N-[2-(1,2-oxazol-3-ylamino)-2-oxoethyl]-N-prop-2-enyl-4-(trifluoromethyl)benzamide
CID 42769078
2-[cyclopropylmethyl-[4-(trifluoromethyl)benzoyl]amino]acetic acid
CID 43655198
2-[prop-2-enyl-[[4-(trifluoromethyl)phenyl]methyl]amino]acetic acid
CID 79277413
2-[(4-bromo-3-chlorobenzoyl)-prop-2-enylamino]acetic acid
CID 81290807
2-[(3-bromobenzoyl)-prop-2-enylamino]acetic acid
CID 79263284
2-[prop-2-enyl-[2-(trifluoromethylsulfanyl)benzoyl]amino]acetic acid
CID 79263048
N-[2-oxo-2-[[4-phenyl-1-[4-(trifluoromethyl)phenyl]imidazol-2-yl]amino]ethyl]-N-prop-2-enylbenzamide
CID 46146230
N,N-bis(2-chloroethyl)-4-(trifluoromethyl)benzamide
CID 98658820
2-[2-cyano-N-prop-2-enyl-4-(trifluoromethyl)anilino]acetic acid
CID 79265026

Frequently Asked Questions

What is the IUPAC name of 2-[prop-2-enyl-[4-(trifluoromethyl)benzoyl]amino]acetic acid?
The IUPAC name of 2-[prop-2-enyl-[4-(trifluoromethyl)benzoyl]amino]acetic acid (CID 79264072) is 2-[prop-2-enyl-[4-(trifluoromethyl)benzoyl]amino]acetic acid.
What is the SMILES notation for 2-[prop-2-enyl-[4-(trifluoromethyl)benzoyl]amino]acetic acid?
The canonical SMILES for 2-[prop-2-enyl-[4-(trifluoromethyl)benzoyl]amino]acetic acid is C=CCN(CC(=O)O)C(=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-[prop-2-enyl-[4-(trifluoromethyl)benzoyl]amino]acetic acid?
The InChIKey is DHRHUVXDSLESDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3NO3/c1-2-7-17(8-11(18)19)12(20)9-3-5-10(6-4-9)13(14,15)16/h2-6H,1,7-8H2,(H,18,19).
What are the key properties of 2-[prop-2-enyl-[4-(trifluoromethyl)benzoyl]amino]acetic acid?
2-[prop-2-enyl-[4-(trifluoromethyl)benzoyl]amino]acetic acid has a molecular weight of 287.24 g/mol, XLogP of 2.42, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[prop-2-enyl-[4-(trifluoromethyl)benzoyl]amino]acetic acid is sourced from PubChem (CID 79264072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).