3-(3-fluoro-4-nitrophenoxy)butanoic acid

C10H10FNO5 — CID 115000279

IUPAC3-(3-fluoro-4-nitrophenoxy)butanoic acid
SMILESCC(CC(=O)O)Oc1ccc([N+](=O)[O-])c(F)c1
InChIInChI=1S/C10H10FNO5/c1-6(4-10(13)14)17-7-2-3-9(12(15)16)8(11)5-7/h2-3,5-6H,4H2,1H3,(H,13,14)
InChIKeyWCSMTRRUBITTII-UHFFFAOYSA-N
MW243.19 g/mol
LogP1.98
Rot. Bonds5

About 3-(3-fluoro-4-nitrophenoxy)butanoic acid

3-(3-fluoro-4-nitrophenoxy)butanoic acid (PubChem CID 115000279) has the molecular formula C10H10FNO5 and a molecular weight of 243.19 g/mol. Its IUPAC name is 3-(3-fluoro-4-nitrophenoxy)butanoic acid.

Molecular Properties

Compound Name3-(3-fluoro-4-nitrophenoxy)butanoic acid
PubChem CID115000279
Molecular FormulaC10H10FNO5
Molecular Weight243.19 g/mol
Exact Mass243.05
IUPAC Name3-(3-fluoro-4-nitrophenoxy)butanoic acid
SMILESCC(CC(=O)O)Oc1ccc([N+](=O)[O-])c(F)c1
InChIInChI=1S/C10H10FNO5/c1-6(4-10(13)14)17-7-2-3-9(12(15)16)8(11)5-7/h2-3,5-6H,4H2,1H3,(H,13,14)
InChIKeyWCSMTRRUBITTII-UHFFFAOYSA-N
XLogP1.98
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.19
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-(3-fluoro-4-nitrophenoxy)butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(3-fluoro-4-nitrophenoxy)-N-(3-methylbutyl)propanamide
CID 79827324
N-butan-2-yl-2-(3-fluoro-4-nitrophenoxy)acetamide
CID 47449672
4-(2,5-difluoro-4-nitrophenoxy)pentan-2-one
CID 64697339
2-ethyl-2-(3-fluoro-4-nitrophenoxy)carbonylbutanoic acid
CID 67354263
4-(3-fluoro-4-nitrophenoxy)-2,2-dimethylbutanoic acid
CID 65247608
(E)-4-(3-fluoro-4-nitrophenoxy)-3-methylbut-2-enoic acid
CID 55236912
(2R)-2-(3-fluoro-4-nitrophenyl)propanoic acid
CID 131301299
4-(3,4-difluorophenoxy)pentan-2-one
CID 64698357
(1S)-1-[4-(3-fluoro-4-nitrophenoxy)phenyl]ethanamine
CID 63370009
2-(3-fluoro-4-nitrophenoxy)-N-[2-(methylamino)propyl]acetamide;hydrochloride
CID 120829431
1-(3-fluoro-4-nitrophenoxy)-3-(2-methylpropylamino)propan-2-ol
CID 115476072
5-butan-2-yloxy-2-nitroaniline
CID 106752012

Frequently Asked Questions

What is the IUPAC name of 3-(3-fluoro-4-nitrophenoxy)butanoic acid?
The IUPAC name of 3-(3-fluoro-4-nitrophenoxy)butanoic acid (CID 115000279) is 3-(3-fluoro-4-nitrophenoxy)butanoic acid.
What is the SMILES notation for 3-(3-fluoro-4-nitrophenoxy)butanoic acid?
The canonical SMILES for 3-(3-fluoro-4-nitrophenoxy)butanoic acid is CC(CC(=O)O)Oc1ccc([N+](=O)[O-])c(F)c1.
What is the InChIKey of 3-(3-fluoro-4-nitrophenoxy)butanoic acid?
The InChIKey is WCSMTRRUBITTII-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10FNO5/c1-6(4-10(13)14)17-7-2-3-9(12(15)16)8(11)5-7/h2-3,5-6H,4H2,1H3,(H,13,14).
What are the key properties of 3-(3-fluoro-4-nitrophenoxy)butanoic acid?
3-(3-fluoro-4-nitrophenoxy)butanoic acid has a molecular weight of 243.19 g/mol, XLogP of 1.98, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluoro-4-nitrophenoxy)butanoic acid is sourced from PubChem (CID 115000279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).