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

C12H10F3NO3 — CID 67302082

IUPAC2-acetamido-3-[3-(trifluoromethyl)phenyl]prop-2-enoic acid
SMILESCC(=O)NC(=Cc1cccc(C(F)(F)F)c1)C(=O)O
InChIInChI=1S/C12H10F3NO3/c1-7(17)16-10(11(18)19)6-8-3-2-4-9(5-8)12(13,14)15/h2-6H,1H3,(H,16,17)(H,18,19)
InChIKeySUKYBDNRHAEVSV-UHFFFAOYSA-N
MW273.21 g/mol
LogP2.27
Rot. Bonds3

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

2-acetamido-3-[3-(trifluoromethyl)phenyl]prop-2-enoic acid (PubChem CID 67302082) has the molecular formula C12H10F3NO3 and a molecular weight of 273.21 g/mol. Its IUPAC name is 2-acetamido-3-[3-(trifluoromethyl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name2-acetamido-3-[3-(trifluoromethyl)phenyl]prop-2-enoic acid
PubChem CID67302082
Molecular FormulaC12H10F3NO3
Molecular Weight273.21 g/mol
Exact Mass273.06
IUPAC Name2-acetamido-3-[3-(trifluoromethyl)phenyl]prop-2-enoic acid
SMILESCC(=O)NC(=Cc1cccc(C(F)(F)F)c1)C(=O)O
InChIInChI=1S/C12H10F3NO3/c1-7(17)16-10(11(18)19)6-8-3-2-4-9(5-8)12(13,14)15/h2-6H,1H3,(H,16,17)(H,18,19)
InChIKeySUKYBDNRHAEVSV-UHFFFAOYSA-N
XLogP2.27
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.21
LogP ≤ 52.27
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

3-oxo-2-[[3-(trifluoromethyl)phenyl]methylidene]butanoic acid
CID 54484419
(E)-2-acetamido-3-[2-methyl-4-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 102755666
2-acetamido-3-[4-chloro-3-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 69197152
(E)-2-acetamido-3-[3-[[2-nitro-4-(trifluoromethyl)phenyl]methoxy]phenyl]prop-2-enoic acid
CID 6209797
methyl (E)-2-methyl-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 11010176
(Z)-4-[3-(trifluoromethyl)phenyl]but-3-en-2-one
CID 23274083
methyl (Z)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 5314584
N-[(E)-[3-(trifluoromethyl)phenyl]methylideneamino]acetamide
CID 5341237
(E)-2-acetamido-3-(4-fluorophenyl)prop-2-enoic acid
CID 5399285
(Z)-2-acetamido-3-[3-(2-methoxyethoxy)phenyl]prop-2-enoic acid
CID 54848318
(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl chloride
CID 5375564
methyl (2Z,4E)-5-[3-(trifluoromethyl)phenyl]penta-2,4-dienoate
CID 115047717

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-3-[3-(trifluoromethyl)phenyl]prop-2-enoic acid?
The IUPAC name of 2-acetamido-3-[3-(trifluoromethyl)phenyl]prop-2-enoic acid (CID 67302082) is 2-acetamido-3-[3-(trifluoromethyl)phenyl]prop-2-enoic acid.
What is the SMILES notation for 2-acetamido-3-[3-(trifluoromethyl)phenyl]prop-2-enoic acid?
The canonical SMILES for 2-acetamido-3-[3-(trifluoromethyl)phenyl]prop-2-enoic acid is CC(=O)NC(=Cc1cccc(C(F)(F)F)c1)C(=O)O.
What is the InChIKey of 2-acetamido-3-[3-(trifluoromethyl)phenyl]prop-2-enoic acid?
The InChIKey is SUKYBDNRHAEVSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3NO3/c1-7(17)16-10(11(18)19)6-8-3-2-4-9(5-8)12(13,14)15/h2-6H,1H3,(H,16,17)(H,18,19).
What are the key properties of 2-acetamido-3-[3-(trifluoromethyl)phenyl]prop-2-enoic acid?
2-acetamido-3-[3-(trifluoromethyl)phenyl]prop-2-enoic acid has a molecular weight of 273.21 g/mol, XLogP of 2.27, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-3-[3-(trifluoromethyl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 67302082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).