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

C13H12F3NO3 — CID 102755666

IUPAC(E)-2-acetamido-3-[2-methyl-4-(trifluoromethyl)phenyl]prop-2-enoic acid
SMILESCC(=O)N/C(=C/c1ccc(C(F)(F)F)cc1C)C(=O)O
InChIInChI=1S/C13H12F3NO3/c1-7-5-10(13(14,15)16)4-3-9(7)6-11(12(19)20)17-8(2)18/h3-6H,1-2H3,(H,17,18)(H,19,20)/b11-6+
InChIKeyTVGINHYOFWPMRA-IZZDOVSWSA-N
MW287.24 g/mol
LogP2.58
Rot. Bonds3

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

(E)-2-acetamido-3-[2-methyl-4-(trifluoromethyl)phenyl]prop-2-enoic acid (PubChem CID 102755666) has the molecular formula C13H12F3NO3 and a molecular weight of 287.24 g/mol. Its IUPAC name is (E)-2-acetamido-3-[2-methyl-4-(trifluoromethyl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-2-acetamido-3-[2-methyl-4-(trifluoromethyl)phenyl]prop-2-enoic acid
PubChem CID102755666
Molecular FormulaC13H12F3NO3
Molecular Weight287.24 g/mol
Exact Mass287.08
IUPAC Name(E)-2-acetamido-3-[2-methyl-4-(trifluoromethyl)phenyl]prop-2-enoic acid
SMILESCC(=O)N/C(=C/c1ccc(C(F)(F)F)cc1C)C(=O)O
InChIInChI=1S/C13H12F3NO3/c1-7-5-10(13(14,15)16)4-3-9(7)6-11(12(19)20)17-8(2)18/h3-6H,1-2H3,(H,17,18)(H,19,20)/b11-6+
InChIKeyTVGINHYOFWPMRA-IZZDOVSWSA-N
XLogP2.58
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.24
LogP ≤ 52.58
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

2-acetamido-3-[3-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 67302082
(E)-2-acetamido-3-(2,4-difluorophenyl)prop-2-enoic acid
CID 96843017
(E)-2-acetamido-3-(2,3,4-trifluorophenyl)prop-2-enoic acid
CID 113458160
N-[3-[2-methyl-4-(trifluoromethyl)phenyl]prop-2-enyl]acetamide
CID 169465937
2-methyl-4-(trifluoromethyl)benzaldehyde
CID 23340632
3-[2-methyl-4-(trifluoromethyl)phenyl]prop-2-enal
CID 169459481
(E)-2-acetamido-3-[4-[[2-nitro-4-(trifluoromethyl)phenyl]methoxy]phenyl]prop-2-enoic acid
CID 6209796
(E)-2-acetamido-3-(4-fluorophenyl)prop-2-enoic acid
CID 5399285
(Z)-2-acetamido-3-(2,5-dimethoxyphenyl)prop-2-enoic acid
CID 82254507
(E)-2-acetamido-3-[3-[[2-nitro-4-(trifluoromethyl)phenyl]methoxy]phenyl]prop-2-enoic acid
CID 6209797
(Z)-4-[2,4-bis(trifluoromethyl)phenyl]but-3-en-2-one
CID 177494355
(E)-2-acetamido-3-[4-(difluoromethylsulfanyl)phenyl]prop-2-enoic acid
CID 104830856

Frequently Asked Questions

What is the IUPAC name of (E)-2-acetamido-3-[2-methyl-4-(trifluoromethyl)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-2-acetamido-3-[2-methyl-4-(trifluoromethyl)phenyl]prop-2-enoic acid (CID 102755666) is (E)-2-acetamido-3-[2-methyl-4-(trifluoromethyl)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-2-acetamido-3-[2-methyl-4-(trifluoromethyl)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-2-acetamido-3-[2-methyl-4-(trifluoromethyl)phenyl]prop-2-enoic acid is CC(=O)N/C(=C/c1ccc(C(F)(F)F)cc1C)C(=O)O.
What is the InChIKey of (E)-2-acetamido-3-[2-methyl-4-(trifluoromethyl)phenyl]prop-2-enoic acid?
The InChIKey is TVGINHYOFWPMRA-IZZDOVSWSA-N. The full InChI is InChI=1S/C13H12F3NO3/c1-7-5-10(13(14,15)16)4-3-9(7)6-11(12(19)20)17-8(2)18/h3-6H,1-2H3,(H,17,18)(H,19,20)/b11-6+.
What are the key properties of (E)-2-acetamido-3-[2-methyl-4-(trifluoromethyl)phenyl]prop-2-enoic acid?
(E)-2-acetamido-3-[2-methyl-4-(trifluoromethyl)phenyl]prop-2-enoic acid has a molecular weight of 287.24 g/mol, XLogP of 2.58, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-acetamido-3-[2-methyl-4-(trifluoromethyl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 102755666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).