3-(4-fluoro-3-methylphenyl)-3-methylpentanedioic acid

C13H15FO4 — CID 82131952

IUPAC3-(4-fluoro-3-methylphenyl)-3-methylpentanedioic acid
SMILESCc1cc(C(C)(CC(=O)O)CC(=O)O)ccc1F
InChIInChI=1S/C13H15FO4/c1-8-5-9(3-4-10(8)14)13(2,6-11(15)16)7-12(17)18/h3-5H,6-7H2,1-2H3,(H,15,16)(H,17,18)
InChIKeySRICRHWSNWHJRV-UHFFFAOYSA-N
MW254.26 g/mol
LogP2.34
Rot. Bonds5

About 3-(4-fluoro-3-methylphenyl)-3-methylpentanedioic acid

3-(4-fluoro-3-methylphenyl)-3-methylpentanedioic acid (PubChem CID 82131952) has the molecular formula C13H15FO4 and a molecular weight of 254.26 g/mol. Its IUPAC name is 3-(4-fluoro-3-methylphenyl)-3-methylpentanedioic acid.

Molecular Properties

Compound Name3-(4-fluoro-3-methylphenyl)-3-methylpentanedioic acid
PubChem CID82131952
Molecular FormulaC13H15FO4
Molecular Weight254.26 g/mol
Exact Mass254.10
IUPAC Name3-(4-fluoro-3-methylphenyl)-3-methylpentanedioic acid
SMILESCc1cc(C(C)(CC(=O)O)CC(=O)O)ccc1F
InChIInChI=1S/C13H15FO4/c1-8-5-9(3-4-10(8)14)13(2,6-11(15)16)7-12(17)18/h3-5H,6-7H2,1-2H3,(H,15,16)(H,17,18)
InChIKeySRICRHWSNWHJRV-UHFFFAOYSA-N
XLogP2.34
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.26
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-methyl-3-(4-methylphenyl)pentanedioic acid
CID 13396095
[2-(4-fluoro-3-methylphenyl)-2-methylpropyl]carbamic acid
CID 115171370
5-(4-fluoro-3-methylphenyl)-3,3-dimethyl-5-oxopentanoic acid
CID 79736291
2-amino-2-(4-fluoro-3-methylphenyl)propanoic acid;hydrochloride
CID 82129155
4-amino-4-(4-fluoro-3-methylphenyl)-3,3-dimethylbutanoic acid
CID 116938269
2-(4-fluoro-3-methylphenyl)propan-2-ol
CID 20785410
3-(3-fluoro-4-hydroxyphenyl)-3-methylbutanoic acid
CID 117302907
(2S)-2-(4-fluoro-3-methylphenyl)butan-2-ol
CID 94601210
2-(4-fluoro-3-methylphenyl)butan-2-amine
CID 62791443
(2R)-2-(4-fluoro-3-methylphenyl)butan-2-ol
CID 94601211
methyl 2-[[2-(4-fluoro-3-methylphenyl)-2-methylpropyl]amino]acetate
CID 115233215
1-cyano-N-[2-(4-fluoro-3-methylphenyl)-2-methylpropyl]formamide
CID 115172758

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluoro-3-methylphenyl)-3-methylpentanedioic acid?
The IUPAC name of 3-(4-fluoro-3-methylphenyl)-3-methylpentanedioic acid (CID 82131952) is 3-(4-fluoro-3-methylphenyl)-3-methylpentanedioic acid.
What is the SMILES notation for 3-(4-fluoro-3-methylphenyl)-3-methylpentanedioic acid?
The canonical SMILES for 3-(4-fluoro-3-methylphenyl)-3-methylpentanedioic acid is Cc1cc(C(C)(CC(=O)O)CC(=O)O)ccc1F.
What is the InChIKey of 3-(4-fluoro-3-methylphenyl)-3-methylpentanedioic acid?
The InChIKey is SRICRHWSNWHJRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FO4/c1-8-5-9(3-4-10(8)14)13(2,6-11(15)16)7-12(17)18/h3-5H,6-7H2,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 3-(4-fluoro-3-methylphenyl)-3-methylpentanedioic acid?
3-(4-fluoro-3-methylphenyl)-3-methylpentanedioic acid has a molecular weight of 254.26 g/mol, XLogP of 2.34, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluoro-3-methylphenyl)-3-methylpentanedioic acid is sourced from PubChem (CID 82131952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).