4-(3-acetamidoprop-1-enyl)-2,5-difluorobenzoic acid

C12H11F2NO3 — CID 169466002

IUPAC4-(3-acetamidoprop-1-enyl)-2,5-difluorobenzoic acid
SMILESCC(=O)NCC=Cc1cc(F)c(C(=O)O)cc1F
InChIInChI=1S/C12H11F2NO3/c1-7(16)15-4-2-3-8-5-11(14)9(12(17)18)6-10(8)13/h2-3,5-6H,4H2,1H3,(H,15,16)(H,17,18)
InChIKeyDZTJOLVGPFAGDW-UHFFFAOYSA-N
MW255.22 g/mol
LogP1.81
Rot. Bonds4

About 4-(3-acetamidoprop-1-enyl)-2,5-difluorobenzoic acid

4-(3-acetamidoprop-1-enyl)-2,5-difluorobenzoic acid (PubChem CID 169466002) has the molecular formula C12H11F2NO3 and a molecular weight of 255.22 g/mol. Its IUPAC name is 4-(3-acetamidoprop-1-enyl)-2,5-difluorobenzoic acid.

Molecular Properties

Compound Name4-(3-acetamidoprop-1-enyl)-2,5-difluorobenzoic acid
PubChem CID169466002
Molecular FormulaC12H11F2NO3
Molecular Weight255.22 g/mol
Exact Mass255.07
IUPAC Name4-(3-acetamidoprop-1-enyl)-2,5-difluorobenzoic acid
SMILESCC(=O)NCC=Cc1cc(F)c(C(=O)O)cc1F
InChIInChI=1S/C12H11F2NO3/c1-7(16)15-4-2-3-8-5-11(14)9(12(17)18)6-10(8)13/h2-3,5-6H,4H2,1H3,(H,15,16)(H,17,18)
InChIKeyDZTJOLVGPFAGDW-UHFFFAOYSA-N
XLogP1.81
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.22
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-[3-(5-chloro-2-fluorophenyl)prop-2-enyl]acetamide
CID 169464994
4,5-difluoro-2-[3-(methylamino)prop-1-enyl]benzoic acid
CID 169474117
N-[3-(5-acetyl-2-fluorophenyl)prop-2-enyl]acetamide
CID 169465750
2-(3-acetamidoprop-1-enyl)-5-(trifluoromethyl)benzoic acid
CID 169466370
N-[3-[2-fluoro-4-(trifluoromethyl)phenyl]prop-2-enyl]acetamide
CID 169465950
3-(3-acetamidoprop-1-enyl)-2-amino-5-chlorobenzoic acid
CID 169466086
5-(3-acetamidoprop-1-enyl)-2-chloropyridine-4-carboxylic acid
CID 169465856
3-(3-acetamidoprop-1-enyl)-2-methylbenzoic acid
CID 169465735
N-[3-(2-chloro-5-fluoro-4-methylphenyl)prop-2-enyl]acetamide
CID 169465270
N-[3-(3-fluoro-2-hydroxyphenyl)prop-2-enyl]acetamide
CID 169465029
N-[3-(2,6-difluoro-4-methoxyphenyl)prop-2-enyl]acetamide
CID 169466749
5-(3-acetamidoprop-1-enyl)-2-aminopyridine-3-carboxylic acid
CID 169465798

Frequently Asked Questions

What is the IUPAC name of 4-(3-acetamidoprop-1-enyl)-2,5-difluorobenzoic acid?
The IUPAC name of 4-(3-acetamidoprop-1-enyl)-2,5-difluorobenzoic acid (CID 169466002) is 4-(3-acetamidoprop-1-enyl)-2,5-difluorobenzoic acid.
What is the SMILES notation for 4-(3-acetamidoprop-1-enyl)-2,5-difluorobenzoic acid?
The canonical SMILES for 4-(3-acetamidoprop-1-enyl)-2,5-difluorobenzoic acid is CC(=O)NCC=Cc1cc(F)c(C(=O)O)cc1F.
What is the InChIKey of 4-(3-acetamidoprop-1-enyl)-2,5-difluorobenzoic acid?
The InChIKey is DZTJOLVGPFAGDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F2NO3/c1-7(16)15-4-2-3-8-5-11(14)9(12(17)18)6-10(8)13/h2-3,5-6H,4H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 4-(3-acetamidoprop-1-enyl)-2,5-difluorobenzoic acid?
4-(3-acetamidoprop-1-enyl)-2,5-difluorobenzoic acid has a molecular weight of 255.22 g/mol, XLogP of 1.81, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-acetamidoprop-1-enyl)-2,5-difluorobenzoic acid is sourced from PubChem (CID 169466002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).