2-[(4-fluorophenyl)methyl]-4-(3-methylbutoxy)butanoic acid

C16H23FO3 — CID 61484221

IUPAC2-[(4-fluorophenyl)methyl]-4-(3-methylbutoxy)butanoic acid
SMILESCC(C)CCOCCC(Cc1ccc(F)cc1)C(=O)O
InChIInChI=1S/C16H23FO3/c1-12(2)7-9-20-10-8-14(16(18)19)11-13-3-5-15(17)6-4-13/h3-6,12,14H,7-11H2,1-2H3,(H,18,19)
InChIKeyFKZWXCRPKHFVJJ-UHFFFAOYSA-N
MW282.35 g/mol
LogP3.52
Rot. Bonds9

About 2-[(4-fluorophenyl)methyl]-4-(3-methylbutoxy)butanoic acid

2-[(4-fluorophenyl)methyl]-4-(3-methylbutoxy)butanoic acid (PubChem CID 61484221) has the molecular formula C16H23FO3 and a molecular weight of 282.35 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)methyl]-4-(3-methylbutoxy)butanoic acid.

Molecular Properties

Compound Name2-[(4-fluorophenyl)methyl]-4-(3-methylbutoxy)butanoic acid
PubChem CID61484221
Molecular FormulaC16H23FO3
Molecular Weight282.35 g/mol
Exact Mass282.16
IUPAC Name2-[(4-fluorophenyl)methyl]-4-(3-methylbutoxy)butanoic acid
SMILESCC(C)CCOCCC(Cc1ccc(F)cc1)C(=O)O
InChIInChI=1S/C16H23FO3/c1-12(2)7-9-20-10-8-14(16(18)19)11-13-3-5-15(17)6-4-13/h3-6,12,14H,7-11H2,1-2H3,(H,18,19)
InChIKeyFKZWXCRPKHFVJJ-UHFFFAOYSA-N
XLogP3.52
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.35
LogP ≤ 53.52
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

2-[(4-fluorophenyl)methyl]-4-(3-methoxypropoxy)butanoic acid
CID 103181428
2-[(4-fluorophenyl)methyl]-4-(trifluoromethoxy)butanoic acid
CID 79418942
2-[(4-fluorophenyl)methyl]-4-hydroxybutanoic acid
CID 79418299
2-(4-fluorophenyl)-4-(3-methylbutoxy)butanoic acid
CID 79434045
2-benzyl-4-propoxybutanoic acid
CID 106454836
2-[(4-fluorophenyl)methyl]-5-hydroxy-5-methylhexanoic acid
CID 79419187
2-[(4-methoxyphenyl)methyl]-4-propoxybutanoic acid
CID 106454843
2-[(4-fluorophenyl)methyl]-3-hydroxypropanoic acid
CID 54270409
2-[(4-bromophenyl)methyl]-4-(2-hydroxyethoxy)butanoic acid
CID 79418950
2-[(4-fluorophenyl)methyl]hept-5-ynoic acid
CID 104808847
2-[(2-bromophenyl)methyl]-4-(3-methylbutoxy)butanoic acid
CID 61484392
2-[(4-bromophenyl)methyl]-4-(3-methoxypropoxy)butanoic acid
CID 103181430

Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenyl)methyl]-4-(3-methylbutoxy)butanoic acid?
The IUPAC name of 2-[(4-fluorophenyl)methyl]-4-(3-methylbutoxy)butanoic acid (CID 61484221) is 2-[(4-fluorophenyl)methyl]-4-(3-methylbutoxy)butanoic acid.
What is the SMILES notation for 2-[(4-fluorophenyl)methyl]-4-(3-methylbutoxy)butanoic acid?
The canonical SMILES for 2-[(4-fluorophenyl)methyl]-4-(3-methylbutoxy)butanoic acid is CC(C)CCOCCC(Cc1ccc(F)cc1)C(=O)O.
What is the InChIKey of 2-[(4-fluorophenyl)methyl]-4-(3-methylbutoxy)butanoic acid?
The InChIKey is FKZWXCRPKHFVJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23FO3/c1-12(2)7-9-20-10-8-14(16(18)19)11-13-3-5-15(17)6-4-13/h3-6,12,14H,7-11H2,1-2H3,(H,18,19).
What are the key properties of 2-[(4-fluorophenyl)methyl]-4-(3-methylbutoxy)butanoic acid?
2-[(4-fluorophenyl)methyl]-4-(3-methylbutoxy)butanoic acid has a molecular weight of 282.35 g/mol, XLogP of 3.52, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenyl)methyl]-4-(3-methylbutoxy)butanoic acid is sourced from PubChem (CID 61484221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).