2-[1-(4-fluorophenyl)propan-2-yl]butanedioic acid

C13H15FO4 — CID 91127793

IUPAC2-[1-(4-fluorophenyl)propan-2-yl]butanedioic acid
SMILESCC(Cc1ccc(F)cc1)C(CC(=O)O)C(=O)O
InChIInChI=1S/C13H15FO4/c1-8(11(13(17)18)7-12(15)16)6-9-2-4-10(14)5-3-9/h2-5,8,11H,6-7H2,1H3,(H,15,16)(H,17,18)
InChIKeyVTRSDSSPGRCTRF-UHFFFAOYSA-N
MW254.26 g/mol
LogP2.18
Rot. Bonds6

About 2-[1-(4-fluorophenyl)propan-2-yl]butanedioic acid

2-[1-(4-fluorophenyl)propan-2-yl]butanedioic acid (PubChem CID 91127793) has the molecular formula C13H15FO4 and a molecular weight of 254.26 g/mol. Its IUPAC name is 2-[1-(4-fluorophenyl)propan-2-yl]butanedioic acid.

Molecular Properties

Compound Name2-[1-(4-fluorophenyl)propan-2-yl]butanedioic acid
PubChem CID91127793
Molecular FormulaC13H15FO4
Molecular Weight254.26 g/mol
Exact Mass254.10
IUPAC Name2-[1-(4-fluorophenyl)propan-2-yl]butanedioic acid
SMILESCC(Cc1ccc(F)cc1)C(CC(=O)O)C(=O)O
InChIInChI=1S/C13H15FO4/c1-8(11(13(17)18)7-12(15)16)6-9-2-4-10(14)5-3-9/h2-5,8,11H,6-7H2,1H3,(H,15,16)(H,17,18)
InChIKeyVTRSDSSPGRCTRF-UHFFFAOYSA-N
XLogP2.18
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.26
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(4-fluorophenyl)methyl]propanedioic acid
CID 15120643
3-amino-4-[1-(4-fluorophenyl)propan-2-ylamino]-4-oxobutanoic acid
CID 64894788
(3S)-3-[(4-fluorophenyl)methylamino]butanoic acid
CID 69228997
4-(4-fluorophenyl)-3-(iodoamino)butanoic acid
CID 154929108
(3S)-N-[(2S)-1-(4-fluorophenyl)propan-2-yl]-3,4-dimethylpentanamide
CID 95213981
2-[1-(4-fluorophenyl)propan-2-ylcarbamoylamino]propanoic acid
CID 62997070
(2S,5S)-5-amino-2-[(4-fluorophenyl)methyl]-4-oxohexanoic acid;(2R,5S)-5-amino-2-[(4-fluorophenyl)methyl]-4-oxohexanoic acid
CID 161210604
(2S)-2-amino-3-(4-fluorophenyl)propanoic acid
CID 716312
3-(4-ethylpiperazin-1-yl)-4-(4-fluorophenyl)butanoic acid
CID 82352281
2-[(4-fluorophenyl)methyl]-3-hydroxypropanoic acid
CID 54270409
(2R)-2-[(3-fluoro-2,2-dimethylpropanoyl)amino]-3-(4-fluorophenyl)propanoic acid
CID 175805985
(2R)-5-amino-2-[(4-fluorophenyl)methyl]-6-methyl-4-oxoheptanoic acid
CID 142046226

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-fluorophenyl)propan-2-yl]butanedioic acid?
The IUPAC name of 2-[1-(4-fluorophenyl)propan-2-yl]butanedioic acid (CID 91127793) is 2-[1-(4-fluorophenyl)propan-2-yl]butanedioic acid.
What is the SMILES notation for 2-[1-(4-fluorophenyl)propan-2-yl]butanedioic acid?
The canonical SMILES for 2-[1-(4-fluorophenyl)propan-2-yl]butanedioic acid is CC(Cc1ccc(F)cc1)C(CC(=O)O)C(=O)O.
What is the InChIKey of 2-[1-(4-fluorophenyl)propan-2-yl]butanedioic acid?
The InChIKey is VTRSDSSPGRCTRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FO4/c1-8(11(13(17)18)7-12(15)16)6-9-2-4-10(14)5-3-9/h2-5,8,11H,6-7H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 2-[1-(4-fluorophenyl)propan-2-yl]butanedioic acid?
2-[1-(4-fluorophenyl)propan-2-yl]butanedioic acid has a molecular weight of 254.26 g/mol, XLogP of 2.18, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-fluorophenyl)propan-2-yl]butanedioic acid is sourced from PubChem (CID 91127793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).