2-[3-(2-fluorophenyl)prop-2-enoyl-(2,2,2-trifluoroethyl)amino]acetic acid

C13H11F4NO3 — CID 78989745

IUPAC2-[3-(2-fluorophenyl)prop-2-enoyl-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESO=C(O)CN(CC(F)(F)F)C(=O)C=Cc1ccccc1F
InChIInChI=1S/C13H11F4NO3/c14-10-4-2-1-3-9(10)5-6-11(19)18(7-12(20)21)8-13(15,16)17/h1-6H,7-8H2,(H,20,21)
InChIKeyOUBMTSQZQVLUCG-UHFFFAOYSA-N
MW305.23 g/mol
LogP2.31
Rot. Bonds5

About 2-[3-(2-fluorophenyl)prop-2-enoyl-(2,2,2-trifluoroethyl)amino]acetic acid

2-[3-(2-fluorophenyl)prop-2-enoyl-(2,2,2-trifluoroethyl)amino]acetic acid (PubChem CID 78989745) has the molecular formula C13H11F4NO3 and a molecular weight of 305.23 g/mol. Its IUPAC name is 2-[3-(2-fluorophenyl)prop-2-enoyl-(2,2,2-trifluoroethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[3-(2-fluorophenyl)prop-2-enoyl-(2,2,2-trifluoroethyl)amino]acetic acid
PubChem CID78989745
Molecular FormulaC13H11F4NO3
Molecular Weight305.23 g/mol
Exact Mass305.07
IUPAC Name2-[3-(2-fluorophenyl)prop-2-enoyl-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESO=C(O)CN(CC(F)(F)F)C(=O)C=Cc1ccccc1F
InChIInChI=1S/C13H11F4NO3/c14-10-4-2-1-3-9(10)5-6-11(19)18(7-12(20)21)8-13(15,16)17/h1-6H,7-8H2,(H,20,21)
InChIKeyOUBMTSQZQVLUCG-UHFFFAOYSA-N
XLogP2.31
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.23
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[3-(5-methylthiophen-2-yl)prop-2-enoyl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 78990464
2-[(2-fluorobenzoyl)-(2,2,2-trifluoroethyl)amino]acetic acid
CID 78990578
3-(2-fluorophenyl)-N,N-dimethylprop-2-enamide
CID 76872152
(E)-N-(2,2-dimethylpropyl)-3-phenyl-N-(2,2,2-trifluoroethyl)prop-2-enamide
CID 56531150
2-[[2-(2-fluorophenoxy)acetyl]-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79265053
2-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]-ethylamino]acetic acid
CID 54901044
N-benzyl-3-(2-fluorophenyl)-N-(furan-2-ylmethyl)prop-2-enamide
CID 85492334
(E)-3-[2-(difluoromethoxy)phenyl]-N-(2,2-dimethylpropyl)-N-(2,2,2-trifluoroethyl)prop-2-enamide
CID 56531211
methyl 3-[ethyl-[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]propanoate
CID 61010599
4-(2-fluorophenyl)-1-phenylbut-3-ene-1,2-dione
CID 71861127
2-[carboxymethyl-[3-(2,4-dichlorophenyl)prop-2-enoyl]amino]acetic acid
CID 77003345
N-[2-(dimethylamino)-2-oxoethyl]-3-(furan-2-yl)-N-(2,2,2-trifluoroethyl)prop-2-enamide
CID 103597968

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-fluorophenyl)prop-2-enoyl-(2,2,2-trifluoroethyl)amino]acetic acid?
The IUPAC name of 2-[3-(2-fluorophenyl)prop-2-enoyl-(2,2,2-trifluoroethyl)amino]acetic acid (CID 78989745) is 2-[3-(2-fluorophenyl)prop-2-enoyl-(2,2,2-trifluoroethyl)amino]acetic acid.
What is the SMILES notation for 2-[3-(2-fluorophenyl)prop-2-enoyl-(2,2,2-trifluoroethyl)amino]acetic acid?
The canonical SMILES for 2-[3-(2-fluorophenyl)prop-2-enoyl-(2,2,2-trifluoroethyl)amino]acetic acid is O=C(O)CN(CC(F)(F)F)C(=O)C=Cc1ccccc1F.
What is the InChIKey of 2-[3-(2-fluorophenyl)prop-2-enoyl-(2,2,2-trifluoroethyl)amino]acetic acid?
The InChIKey is OUBMTSQZQVLUCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F4NO3/c14-10-4-2-1-3-9(10)5-6-11(19)18(7-12(20)21)8-13(15,16)17/h1-6H,7-8H2,(H,20,21).
What are the key properties of 2-[3-(2-fluorophenyl)prop-2-enoyl-(2,2,2-trifluoroethyl)amino]acetic acid?
2-[3-(2-fluorophenyl)prop-2-enoyl-(2,2,2-trifluoroethyl)amino]acetic acid has a molecular weight of 305.23 g/mol, XLogP of 2.31, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-fluorophenyl)prop-2-enoyl-(2,2,2-trifluoroethyl)amino]acetic acid is sourced from PubChem (CID 78989745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).