2-acetamido-3-[4-chloro-3-(trifluoromethyl)phenyl]prop-2-enoic acid

C12H9ClF3NO3 — CID 69197152

IUPAC2-acetamido-3-[4-chloro-3-(trifluoromethyl)phenyl]prop-2-enoic acid
SMILESCC(=O)NC(=Cc1ccc(Cl)c(C(F)(F)F)c1)C(=O)O
InChIInChI=1S/C12H9ClF3NO3/c1-6(18)17-10(11(19)20)5-7-2-3-9(13)8(4-7)12(14,15)16/h2-5H,1H3,(H,17,18)(H,19,20)
InChIKeyPFIQABDHKLIJKO-UHFFFAOYSA-N
MW307.66 g/mol
LogP2.92
Rot. Bonds3

About 2-acetamido-3-[4-chloro-3-(trifluoromethyl)phenyl]prop-2-enoic acid

2-acetamido-3-[4-chloro-3-(trifluoromethyl)phenyl]prop-2-enoic acid (PubChem CID 69197152) has the molecular formula C12H9ClF3NO3 and a molecular weight of 307.66 g/mol. Its IUPAC name is 2-acetamido-3-[4-chloro-3-(trifluoromethyl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name2-acetamido-3-[4-chloro-3-(trifluoromethyl)phenyl]prop-2-enoic acid
PubChem CID69197152
Molecular FormulaC12H9ClF3NO3
Molecular Weight307.66 g/mol
Exact Mass307.02
IUPAC Name2-acetamido-3-[4-chloro-3-(trifluoromethyl)phenyl]prop-2-enoic acid
SMILESCC(=O)NC(=Cc1ccc(Cl)c(C(F)(F)F)c1)C(=O)O
InChIInChI=1S/C12H9ClF3NO3/c1-6(18)17-10(11(19)20)5-7-2-3-9(13)8(4-7)12(14,15)16/h2-5H,1H3,(H,17,18)(H,19,20)
InChIKeyPFIQABDHKLIJKO-UHFFFAOYSA-N
XLogP2.92
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.66
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-2-benzamido-3-[4-chloro-3-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 22148491
(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-2-methylprop-2-enoic acid
CID 83661379
(2E)-2-[[4-chloro-3-(trifluoromethyl)phenyl]methylidene]-3-oxobutanoic acid
CID 67745251
2-acetamido-3-[3-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 67302082
(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-methylprop-2-enamide
CID 47099874
(E)-2-acetamido-3-(4-fluorophenyl)prop-2-enoic acid
CID 5399285
(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N',N'-dimethylprop-2-enehydrazide
CID 9179882
(Z)-2-acetamido-3-[4-[2-fluoro-1,3-bis[(2-methylpropan-2-yl)oxy]-1,3-dioxopropan-2-yl]-3-methoxycarbonylphenyl]prop-2-enoic acid
CID 11306497
(Z)-2-acetamido-3-(1,3-benzodioxol-5-yl)prop-2-enoic acid
CID 5397527
(E)-2-acetamido-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoic acid
CID 68608570
(E)-2-acetamido-3-[2-methyl-4-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 102755666
(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-(2-hydroxyethyl)prop-2-enamide
CID 78783054

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-3-[4-chloro-3-(trifluoromethyl)phenyl]prop-2-enoic acid?
The IUPAC name of 2-acetamido-3-[4-chloro-3-(trifluoromethyl)phenyl]prop-2-enoic acid (CID 69197152) is 2-acetamido-3-[4-chloro-3-(trifluoromethyl)phenyl]prop-2-enoic acid.
What is the SMILES notation for 2-acetamido-3-[4-chloro-3-(trifluoromethyl)phenyl]prop-2-enoic acid?
The canonical SMILES for 2-acetamido-3-[4-chloro-3-(trifluoromethyl)phenyl]prop-2-enoic acid is CC(=O)NC(=Cc1ccc(Cl)c(C(F)(F)F)c1)C(=O)O.
What is the InChIKey of 2-acetamido-3-[4-chloro-3-(trifluoromethyl)phenyl]prop-2-enoic acid?
The InChIKey is PFIQABDHKLIJKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClF3NO3/c1-6(18)17-10(11(19)20)5-7-2-3-9(13)8(4-7)12(14,15)16/h2-5H,1H3,(H,17,18)(H,19,20).
What are the key properties of 2-acetamido-3-[4-chloro-3-(trifluoromethyl)phenyl]prop-2-enoic acid?
2-acetamido-3-[4-chloro-3-(trifluoromethyl)phenyl]prop-2-enoic acid has a molecular weight of 307.66 g/mol, XLogP of 2.92, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-3-[4-chloro-3-(trifluoromethyl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 69197152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).