1-(4-fluorophenyl)ethyl 2-methylbutanoate

C13H17FO2 — CID 174934035

IUPAC1-(4-fluorophenyl)ethyl 2-methylbutanoate
SMILESCCC(C)C(=O)OC(C)c1ccc(F)cc1
InChIInChI=1S/C13H17FO2/c1-4-9(2)13(15)16-10(3)11-5-7-12(14)8-6-11/h5-10H,4H2,1-3H3
InChIKeyILGVWDWUKVERFS-UHFFFAOYSA-N
MW224.28 g/mol
LogP3.48
Rot. Bonds4

About 1-(4-fluorophenyl)ethyl 2-methylbutanoate

1-(4-fluorophenyl)ethyl 2-methylbutanoate (PubChem CID 174934035) has the molecular formula C13H17FO2 and a molecular weight of 224.28 g/mol. Its IUPAC name is 1-(4-fluorophenyl)ethyl 2-methylbutanoate.

Molecular Properties

Compound Name1-(4-fluorophenyl)ethyl 2-methylbutanoate
PubChem CID174934035
Molecular FormulaC13H17FO2
Molecular Weight224.28 g/mol
Exact Mass224.12
IUPAC Name1-(4-fluorophenyl)ethyl 2-methylbutanoate
SMILESCCC(C)C(=O)OC(C)c1ccc(F)cc1
InChIInChI=1S/C13H17FO2/c1-4-9(2)13(15)16-10(3)11-5-7-12(14)8-6-11/h5-10H,4H2,1-3H3
InChIKeyILGVWDWUKVERFS-UHFFFAOYSA-N
XLogP3.48
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.28
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-(4-fluorophenyl)ethyl 2-methylbutanoate 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

4-[4-[1-[(2S)-2-methylbutanoyl]oxyethyl]phenyl]benzoic acid
CID 14675905
1-(4-fluorophenyl)ethyl acetate
CID 11286838
[(1S)-1-(4-fluorophenyl)ethyl] acetate
CID 11194691
[(1R)-1-(4-fluorophenyl)ethyl] hexanoate
CID 132573494
1-[4-(4-hexylphenyl)phenyl]ethyl 2-methylbutanoate
CID 22162452
1-[4-(4-octylphenyl)phenyl]ethyl 2-methylbutanoate
CID 22162466
2-O-ethyl 4-O-[(1R)-1-(4-fluorophenyl)ethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 7198339
1-(4-fluorophenyl)ethyl 5-amino-4-oxopentanoate
CID 174434661
1-(4-fluorophenyl)ethyl 5-amino-4-oxopentanoate;hydrochloride
CID 174434660
5-O-[1-(4-fluorophenyl)ethyl] 1-O-heptyl pentanedioate
CID 91711814
[4-[2-(4-fluorophenyl)ethynyl]phenyl] 2-methylbutanoate
CID 22976491
1-(4-fluorophenyl)ethyl 2-diazoacetate
CID 175314451

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)ethyl 2-methylbutanoate?
The IUPAC name of 1-(4-fluorophenyl)ethyl 2-methylbutanoate (CID 174934035) is 1-(4-fluorophenyl)ethyl 2-methylbutanoate.
What is the SMILES notation for 1-(4-fluorophenyl)ethyl 2-methylbutanoate?
The canonical SMILES for 1-(4-fluorophenyl)ethyl 2-methylbutanoate is CCC(C)C(=O)OC(C)c1ccc(F)cc1.
What is the InChIKey of 1-(4-fluorophenyl)ethyl 2-methylbutanoate?
The InChIKey is ILGVWDWUKVERFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FO2/c1-4-9(2)13(15)16-10(3)11-5-7-12(14)8-6-11/h5-10H,4H2,1-3H3.
What are the key properties of 1-(4-fluorophenyl)ethyl 2-methylbutanoate?
1-(4-fluorophenyl)ethyl 2-methylbutanoate has a molecular weight of 224.28 g/mol, XLogP of 3.48, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)ethyl 2-methylbutanoate is sourced from PubChem (CID 174934035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).