2-(3-acetamidoprop-1-enyl)-5-(trifluoromethyl)benzoic acid

C13H12F3NO3 — CID 169466370

IUPAC2-(3-acetamidoprop-1-enyl)-5-(trifluoromethyl)benzoic acid
SMILESCC(=O)NCC=Cc1ccc(C(F)(F)F)cc1C(=O)O
InChIInChI=1S/C13H12F3NO3/c1-8(18)17-6-2-3-9-4-5-10(13(14,15)16)7-11(9)12(19)20/h2-5,7H,6H2,1H3,(H,17,18)(H,19,20)
InChIKeyCEEGPEMZVIZSGH-UHFFFAOYSA-N
MW287.24 g/mol
LogP2.55
Rot. Bonds4

About 2-(3-acetamidoprop-1-enyl)-5-(trifluoromethyl)benzoic acid

2-(3-acetamidoprop-1-enyl)-5-(trifluoromethyl)benzoic acid (PubChem CID 169466370) has the molecular formula C13H12F3NO3 and a molecular weight of 287.24 g/mol. Its IUPAC name is 2-(3-acetamidoprop-1-enyl)-5-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name2-(3-acetamidoprop-1-enyl)-5-(trifluoromethyl)benzoic acid
PubChem CID169466370
Molecular FormulaC13H12F3NO3
Molecular Weight287.24 g/mol
Exact Mass287.08
IUPAC Name2-(3-acetamidoprop-1-enyl)-5-(trifluoromethyl)benzoic acid
SMILESCC(=O)NCC=Cc1ccc(C(F)(F)F)cc1C(=O)O
InChIInChI=1S/C13H12F3NO3/c1-8(18)17-6-2-3-9-4-5-10(13(14,15)16)7-11(9)12(19)20/h2-5,7H,6H2,1H3,(H,17,18)(H,19,20)
InChIKeyCEEGPEMZVIZSGH-UHFFFAOYSA-N
XLogP2.55
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.24
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-(4-acetamidobut-1-enyl)-5-(trifluoromethyl)benzoic acid
CID 170489593
N-[3-[2-methyl-4-(trifluoromethyl)phenyl]prop-2-enyl]acetamide
CID 169465937
N-[3-[2-fluoro-4-(trifluoromethyl)phenyl]prop-2-enyl]acetamide
CID 169465950
N-[3-[2-amino-5-(trifluoromethyl)phenyl]prop-2-enyl]acetamide
CID 169466076
2-(4-ethoxy-4-oxobut-1-enyl)-5-(trifluoromethyl)benzoic acid
CID 170797046
4-(3-acetamidoprop-1-enyl)-2,5-difluorobenzoic acid
CID 169466002
3-(3-acetamidoprop-1-enyl)-5-(trifluoromethyl)benzoic acid
CID 169466368
N-[4-[2-hydroxy-4-(trifluoromethyl)phenyl]but-3-enyl]acetamide
CID 170489234
5-(3-acetamidoprop-1-enyl)-2-chloropyridine-4-carboxylic acid
CID 169465856
3-(3-acetamidoprop-1-enyl)-2-methylbenzoic acid
CID 169465735
N-[3-[3-hydroxy-5-(trifluoromethyl)phenyl]prop-2-enyl]acetamide
CID 169466014
3-(3-acetamidoprop-1-enyl)-2-amino-5-chlorobenzoic acid
CID 169466086

Frequently Asked Questions

What is the IUPAC name of 2-(3-acetamidoprop-1-enyl)-5-(trifluoromethyl)benzoic acid?
The IUPAC name of 2-(3-acetamidoprop-1-enyl)-5-(trifluoromethyl)benzoic acid (CID 169466370) is 2-(3-acetamidoprop-1-enyl)-5-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 2-(3-acetamidoprop-1-enyl)-5-(trifluoromethyl)benzoic acid?
The canonical SMILES for 2-(3-acetamidoprop-1-enyl)-5-(trifluoromethyl)benzoic acid is CC(=O)NCC=Cc1ccc(C(F)(F)F)cc1C(=O)O.
What is the InChIKey of 2-(3-acetamidoprop-1-enyl)-5-(trifluoromethyl)benzoic acid?
The InChIKey is CEEGPEMZVIZSGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3NO3/c1-8(18)17-6-2-3-9-4-5-10(13(14,15)16)7-11(9)12(19)20/h2-5,7H,6H2,1H3,(H,17,18)(H,19,20).
What are the key properties of 2-(3-acetamidoprop-1-enyl)-5-(trifluoromethyl)benzoic acid?
2-(3-acetamidoprop-1-enyl)-5-(trifluoromethyl)benzoic acid has a molecular weight of 287.24 g/mol, XLogP of 2.55, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-acetamidoprop-1-enyl)-5-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 169466370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).