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

C13H12F3NO3 — CID 169466368

IUPAC3-(3-acetamidoprop-1-enyl)-5-(trifluoromethyl)benzoic acid
SMILESCC(=O)NCC=Cc1cc(C(=O)O)cc(C(F)(F)F)c1
InChIInChI=1S/C13H12F3NO3/c1-8(18)17-4-2-3-9-5-10(12(19)20)7-11(6-9)13(14,15)16/h2-3,5-7H,4H2,1H3,(H,17,18)(H,19,20)
InChIKeyJIBNJQVRFNYDQX-UHFFFAOYSA-N
MW287.24 g/mol
LogP2.55
Rot. Bonds4

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

3-(3-acetamidoprop-1-enyl)-5-(trifluoromethyl)benzoic acid (PubChem CID 169466368) has the molecular formula C13H12F3NO3 and a molecular weight of 287.24 g/mol. Its IUPAC name is 3-(3-acetamidoprop-1-enyl)-5-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name3-(3-acetamidoprop-1-enyl)-5-(trifluoromethyl)benzoic acid
PubChem CID169466368
Molecular FormulaC13H12F3NO3
Molecular Weight287.24 g/mol
Exact Mass287.08
IUPAC Name3-(3-acetamidoprop-1-enyl)-5-(trifluoromethyl)benzoic acid
SMILESCC(=O)NCC=Cc1cc(C(=O)O)cc(C(F)(F)F)c1
InChIInChI=1S/C13H12F3NO3/c1-8(18)17-4-2-3-9-5-10(12(19)20)7-11(6-9)13(14,15)16/h2-3,5-7H,4H2,1H3,(H,17,18)(H,19,20)
InChIKeyJIBNJQVRFNYDQX-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

N-[3-[3-hydroxy-5-(trifluoromethyl)phenyl]prop-2-enyl]acetamide
CID 169466014
N-[3-[3-chloro-5-(trifluoromethyl)phenyl]prop-2-enyl]acetamide
CID 169465954
3-(4-methoxy-4-oxobut-1-enyl)-5-(trifluoromethyl)benzoic acid
CID 170501796
3-(4-chlorobut-1-enyl)-5-(trifluoromethyl)benzoic acid
CID 170500039
2-(3-acetamidoprop-1-enyl)-5-(trifluoromethyl)benzoic acid
CID 169466370
N-[3-[3-amino-4-(trifluoromethyl)phenyl]prop-2-enyl]acetamide
CID 169466078
N-[3-[3-fluoro-4-(trifluoromethyl)phenyl]prop-2-enyl]acetamide
CID 169465955
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-[4-amino-3-(trifluoromethyl)phenyl]prop-2-enyl]acetamide
CID 169466074
N-[3-(4-amino-3,5-difluorophenyl)prop-2-enyl]acetamide
CID 169465509
N-[3-[2-amino-5-(trifluoromethyl)phenyl]prop-2-enyl]acetamide
CID 169466076

Frequently Asked Questions

What is the IUPAC name of 3-(3-acetamidoprop-1-enyl)-5-(trifluoromethyl)benzoic acid?
The IUPAC name of 3-(3-acetamidoprop-1-enyl)-5-(trifluoromethyl)benzoic acid (CID 169466368) is 3-(3-acetamidoprop-1-enyl)-5-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 3-(3-acetamidoprop-1-enyl)-5-(trifluoromethyl)benzoic acid?
The canonical SMILES for 3-(3-acetamidoprop-1-enyl)-5-(trifluoromethyl)benzoic acid is CC(=O)NCC=Cc1cc(C(=O)O)cc(C(F)(F)F)c1.
What is the InChIKey of 3-(3-acetamidoprop-1-enyl)-5-(trifluoromethyl)benzoic acid?
The InChIKey is JIBNJQVRFNYDQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3NO3/c1-8(18)17-4-2-3-9-5-10(12(19)20)7-11(6-9)13(14,15)16/h2-3,5-7H,4H2,1H3,(H,17,18)(H,19,20).
What are the key properties of 3-(3-acetamidoprop-1-enyl)-5-(trifluoromethyl)benzoic acid?
3-(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 3-(3-acetamidoprop-1-enyl)-5-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 169466368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).