2-(3-fluoro-4-propan-2-ylphenyl)butanoic acid

C13H17FO2 — CID 84789733

IUPAC2-(3-fluoro-4-propan-2-ylphenyl)butanoic acid
SMILESCCC(C(=O)O)c1ccc(C(C)C)c(F)c1
InChIInChI=1S/C13H17FO2/c1-4-10(13(15)16)9-5-6-11(8(2)3)12(14)7-9/h5-8,10H,4H2,1-3H3,(H,15,16)
InChIKeyVTMJCUYJGWHLHO-UHFFFAOYSA-N
MW224.27 g/mol
LogP3.53
Rot. Bonds4

About 2-(3-fluoro-4-propan-2-ylphenyl)butanoic acid

2-(3-fluoro-4-propan-2-ylphenyl)butanoic acid (PubChem CID 84789733) has the molecular formula C13H17FO2 and a molecular weight of 224.27 g/mol. Its IUPAC name is 2-(3-fluoro-4-propan-2-ylphenyl)butanoic acid.

Molecular Properties

Compound Name2-(3-fluoro-4-propan-2-ylphenyl)butanoic acid
PubChem CID84789733
Molecular FormulaC13H17FO2
Molecular Weight224.27 g/mol
Exact Mass224.12
IUPAC Name2-(3-fluoro-4-propan-2-ylphenyl)butanoic acid
SMILESCCC(C(=O)O)c1ccc(C(C)C)c(F)c1
InChIInChI=1S/C13H17FO2/c1-4-10(13(15)16)9-5-6-11(8(2)3)12(14)7-9/h5-8,10H,4H2,1-3H3,(H,15,16)
InChIKeyVTMJCUYJGWHLHO-UHFFFAOYSA-N
XLogP3.53
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.27
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2-(4-amino-3-fluorophenyl)butanoic acid
CID 67087857
2-(5-chloro-2-propan-2-ylphenyl)butanoic acid
CID 84800690
2-[4-(1-fluoroethyl)phenyl]butanoic acid
CID 175420495
2-naphthalen-2-ylbutanoic acid
CID 27266
(1S)-1-(3-fluoro-4-propan-2-ylphenyl)ethanol
CID 171600588
4-(difluoromethyl)-2-fluoro-1-propan-2-ylbenzene
CID 139295380
2-(4-bromo-3-fluoro-5-hydroxyphenyl)butanoic acid
CID 84811137
2-(4-amino-3-methylsulfanylphenyl)butanoic acid
CID 116998585
2-(3-amino-4-methylphenyl)butanoic acid
CID 130134794
2-(4-bromo-2,5-difluorophenyl)butanoic acid
CID 84811511
2-[4-(2,2-difluoro-2-phenylethoxy)-3-fluorophenyl]butanoic acid
CID 67538441
(2R)-2-(4-bromophenyl)butanoic acid
CID 38988623

Frequently Asked Questions

What is the IUPAC name of 2-(3-fluoro-4-propan-2-ylphenyl)butanoic acid?
The IUPAC name of 2-(3-fluoro-4-propan-2-ylphenyl)butanoic acid (CID 84789733) is 2-(3-fluoro-4-propan-2-ylphenyl)butanoic acid.
What is the SMILES notation for 2-(3-fluoro-4-propan-2-ylphenyl)butanoic acid?
The canonical SMILES for 2-(3-fluoro-4-propan-2-ylphenyl)butanoic acid is CCC(C(=O)O)c1ccc(C(C)C)c(F)c1.
What is the InChIKey of 2-(3-fluoro-4-propan-2-ylphenyl)butanoic acid?
The InChIKey is VTMJCUYJGWHLHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FO2/c1-4-10(13(15)16)9-5-6-11(8(2)3)12(14)7-9/h5-8,10H,4H2,1-3H3,(H,15,16).
What are the key properties of 2-(3-fluoro-4-propan-2-ylphenyl)butanoic acid?
2-(3-fluoro-4-propan-2-ylphenyl)butanoic acid has a molecular weight of 224.27 g/mol, XLogP of 3.53, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluoro-4-propan-2-ylphenyl)butanoic acid is sourced from PubChem (CID 84789733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).