4-(1-acetamidoethyl)-3-fluorobenzoic acid

C11H12FNO3 — CID 22120485

IUPAC4-(1-acetamidoethyl)-3-fluorobenzoic acid
SMILESCC(=O)NC(C)c1ccc(C(=O)O)cc1F
InChIInChI=1S/C11H12FNO3/c1-6(13-7(2)14)9-4-3-8(11(15)16)5-10(9)12/h3-6H,1-2H3,(H,13,14)(H,15,16)
InChIKeyHAZMBHBGDQURAN-UHFFFAOYSA-N
MW225.22 g/mol
LogP1.72
Rot. Bonds3

About 4-(1-acetamidoethyl)-3-fluorobenzoic acid

4-(1-acetamidoethyl)-3-fluorobenzoic acid (PubChem CID 22120485) has the molecular formula C11H12FNO3 and a molecular weight of 225.22 g/mol. Its IUPAC name is 4-(1-acetamidoethyl)-3-fluorobenzoic acid.

Molecular Properties

Compound Name4-(1-acetamidoethyl)-3-fluorobenzoic acid
PubChem CID22120485
Molecular FormulaC11H12FNO3
Molecular Weight225.22 g/mol
Exact Mass225.08
IUPAC Name4-(1-acetamidoethyl)-3-fluorobenzoic acid
SMILESCC(=O)NC(C)c1ccc(C(=O)O)cc1F
InChIInChI=1S/C11H12FNO3/c1-6(13-7(2)14)9-4-3-8(11(15)16)5-10(9)12/h3-6H,1-2H3,(H,13,14)(H,15,16)
InChIKeyHAZMBHBGDQURAN-UHFFFAOYSA-N
XLogP1.72
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.22
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-fluoro-4-pentan-3-ylbenzoic acid
CID 83834789
4-acetamido-N-[(1R)-1-(2,4-difluorophenyl)ethyl]benzamide
CID 26172289
3-fluoro-4-[1-(2-fluorophenyl)ethylamino]benzoic acid
CID 62710157
N-[1-(2,4-difluorophenyl)ethyl]-2-oxopropanamide
CID 70339940
4-[1-(4-bromo-2-fluorophenyl)ethylamino]-3-methylbenzoic acid
CID 82963526
N-[1-(2-fluoro-5-trimethylstannylphenyl)ethyl]acetamide
CID 21083943
4-[1-(2,4-difluorophenyl)ethylamino]-2,3-dimethyl-4-oxobut-2-enoic acid
CID 76992980
4-[1-(2-fluoro-4-methoxyphenyl)ethylamino]benzoic acid
CID 43774339
methyl 4-[(1S)-1-acetamidoethyl]-3-chlorobenzoate
CID 58306484
N-[1-(2,4-dimethylphenyl)ethyl]acetamide
CID 17327567
4-[1-(2,4-difluorophenyl)ethylamino]-2,3-dimethyl-4-oxobutanoic acid
CID 103496981
4-(1-aminoprop-2-enyl)-3-fluorobenzoic acid
CID 55295675

Frequently Asked Questions

What is the IUPAC name of 4-(1-acetamidoethyl)-3-fluorobenzoic acid?
The IUPAC name of 4-(1-acetamidoethyl)-3-fluorobenzoic acid (CID 22120485) is 4-(1-acetamidoethyl)-3-fluorobenzoic acid.
What is the SMILES notation for 4-(1-acetamidoethyl)-3-fluorobenzoic acid?
The canonical SMILES for 4-(1-acetamidoethyl)-3-fluorobenzoic acid is CC(=O)NC(C)c1ccc(C(=O)O)cc1F.
What is the InChIKey of 4-(1-acetamidoethyl)-3-fluorobenzoic acid?
The InChIKey is HAZMBHBGDQURAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FNO3/c1-6(13-7(2)14)9-4-3-8(11(15)16)5-10(9)12/h3-6H,1-2H3,(H,13,14)(H,15,16).
What are the key properties of 4-(1-acetamidoethyl)-3-fluorobenzoic acid?
4-(1-acetamidoethyl)-3-fluorobenzoic acid has a molecular weight of 225.22 g/mol, XLogP of 1.72, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-acetamidoethyl)-3-fluorobenzoic acid is sourced from PubChem (CID 22120485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).