2-(4-fluorophenyl)-4-(3-methylbutoxy)butanoic acid

C15H21FO3 — CID 79434045

IUPAC2-(4-fluorophenyl)-4-(3-methylbutoxy)butanoic acid
SMILESCC(C)CCOCCC(C(=O)O)c1ccc(F)cc1
InChIInChI=1S/C15H21FO3/c1-11(2)7-9-19-10-8-14(15(17)18)12-3-5-13(16)6-4-12/h3-6,11,14H,7-10H2,1-2H3,(H,17,18)
InChIKeyGVRVUCVVVBNVGT-UHFFFAOYSA-N
MW268.33 g/mol
LogP3.45
Rot. Bonds8

About 2-(4-fluorophenyl)-4-(3-methylbutoxy)butanoic acid

2-(4-fluorophenyl)-4-(3-methylbutoxy)butanoic acid (PubChem CID 79434045) has the molecular formula C15H21FO3 and a molecular weight of 268.33 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-4-(3-methylbutoxy)butanoic acid.

Molecular Properties

Compound Name2-(4-fluorophenyl)-4-(3-methylbutoxy)butanoic acid
PubChem CID79434045
Molecular FormulaC15H21FO3
Molecular Weight268.33 g/mol
Exact Mass268.15
IUPAC Name2-(4-fluorophenyl)-4-(3-methylbutoxy)butanoic acid
SMILESCC(C)CCOCCC(C(=O)O)c1ccc(F)cc1
InChIInChI=1S/C15H21FO3/c1-11(2)7-9-19-10-8-14(15(17)18)12-3-5-13(16)6-4-12/h3-6,11,14H,7-10H2,1-2H3,(H,17,18)
InChIKeyGVRVUCVVVBNVGT-UHFFFAOYSA-N
XLogP3.45
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.33
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-ethoxy-2-(4-fluorophenyl)butanoic acid
CID 79434800
2-[(4-fluorophenyl)methyl]-4-(3-methylbutoxy)butanoic acid
CID 61484221
2-(4-fluorophenyl)-5,5-dimethylhexanoic acid
CID 79434707
2-(4-fluorophenyl)heptanoic acid
CID 79435490
3-ethoxy-2-(4-fluorophenyl)propanoic acid
CID 103984158
2-(4-fluorophenyl)-5-oxo-5-(propan-2-ylamino)pentanoic acid
CID 112517412
2-(4-fluorophenyl)nonanoic acid
CID 79434490
2-(4-fluorophenyl)-4-(3-methylbutoxy)butan-1-amine
CID 79442251
2-(4-chlorophenyl)-4-ethoxybutanoic acid
CID 79440541
2-(4-fluorophenyl)-4-phenylsulfanylbutanoic acid
CID 79435489
2-(4-fluorophenyl)hex-5-ynoic acid
CID 79434370
4-(4-fluoro-N-methylanilino)-2-(4-methoxycarbonylphenyl)butanoic acid
CID 155929457

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-4-(3-methylbutoxy)butanoic acid?
The IUPAC name of 2-(4-fluorophenyl)-4-(3-methylbutoxy)butanoic acid (CID 79434045) is 2-(4-fluorophenyl)-4-(3-methylbutoxy)butanoic acid.
What is the SMILES notation for 2-(4-fluorophenyl)-4-(3-methylbutoxy)butanoic acid?
The canonical SMILES for 2-(4-fluorophenyl)-4-(3-methylbutoxy)butanoic acid is CC(C)CCOCCC(C(=O)O)c1ccc(F)cc1.
What is the InChIKey of 2-(4-fluorophenyl)-4-(3-methylbutoxy)butanoic acid?
The InChIKey is GVRVUCVVVBNVGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FO3/c1-11(2)7-9-19-10-8-14(15(17)18)12-3-5-13(16)6-4-12/h3-6,11,14H,7-10H2,1-2H3,(H,17,18).
What are the key properties of 2-(4-fluorophenyl)-4-(3-methylbutoxy)butanoic acid?
2-(4-fluorophenyl)-4-(3-methylbutoxy)butanoic acid has a molecular weight of 268.33 g/mol, XLogP of 3.45, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-4-(3-methylbutoxy)butanoic acid is sourced from PubChem (CID 79434045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).