2-(2,5-difluorophenyl)-2-methylpentanedioic acid

C12H12F2O4 — CID 117050123

IUPAC2-(2,5-difluorophenyl)-2-methylpentanedioic acid
SMILESCC(CCC(=O)O)(C(=O)O)c1cc(F)ccc1F
InChIInChI=1S/C12H12F2O4/c1-12(11(17)18,5-4-10(15)16)8-6-7(13)2-3-9(8)14/h2-3,6H,4-5H2,1H3,(H,15,16)(H,17,18)
InChIKeyYFVLVMSSFNZMRO-UHFFFAOYSA-N
MW258.22 g/mol
LogP2.17
Rot. Bonds5

About 2-(2,5-difluorophenyl)-2-methylpentanedioic acid

2-(2,5-difluorophenyl)-2-methylpentanedioic acid (PubChem CID 117050123) has the molecular formula C12H12F2O4 and a molecular weight of 258.22 g/mol. Its IUPAC name is 2-(2,5-difluorophenyl)-2-methylpentanedioic acid.

Molecular Properties

Compound Name2-(2,5-difluorophenyl)-2-methylpentanedioic acid
PubChem CID117050123
Molecular FormulaC12H12F2O4
Molecular Weight258.22 g/mol
Exact Mass258.07
IUPAC Name2-(2,5-difluorophenyl)-2-methylpentanedioic acid
SMILESCC(CCC(=O)O)(C(=O)O)c1cc(F)ccc1F
InChIInChI=1S/C12H12F2O4/c1-12(11(17)18,5-4-10(15)16)8-6-7(13)2-3-9(8)14/h2-3,6H,4-5H2,1H3,(H,15,16)(H,17,18)
InChIKeyYFVLVMSSFNZMRO-UHFFFAOYSA-N
XLogP2.17
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.22
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-(2,4-difluorophenyl)-2-methylpentanedioic acid
CID 117050132
2-(2,5-difluorophenyl)-2-methylbutanoyl chloride
CID 117047827
2-(4-chlorophenyl)-2-methylpentanedioic acid
CID 117050161
4-amino-3-(2,5-difluorophenyl)-3,4-dimethylpentanoic acid
CID 66089778
2-(2,5-difluorophenyl)-2-formamidopropanoic acid
CID 63687449
2-[2-(2,5-difluorophenyl)propan-2-yl]-1,4-difluorobenzene
CID 90465421
3-(2,5-difluorophenyl)-3-(4-methylpiperazin-1-yl)butanoic acid
CID 65421428
2-(2,5-difluorophenyl)-2-fluoropropan-1-ol
CID 105425213
3-(2,5-difluorophenyl)-3-hydroxy-5-methylhexanoic acid
CID 82049628
4-hydroxy-2-methyl-2-(2,4,6-trifluorophenyl)butanoic acid
CID 117049910
2-(2-amino-5-fluorophenyl)-2-methyl-3-pyridin-4-ylpropanoic acid
CID 117048965
2-(2,5-difluorophenyl)-3,3-dimethylbutan-2-ol
CID 115401141

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-difluorophenyl)-2-methylpentanedioic acid?
The IUPAC name of 2-(2,5-difluorophenyl)-2-methylpentanedioic acid (CID 117050123) is 2-(2,5-difluorophenyl)-2-methylpentanedioic acid.
What is the SMILES notation for 2-(2,5-difluorophenyl)-2-methylpentanedioic acid?
The canonical SMILES for 2-(2,5-difluorophenyl)-2-methylpentanedioic acid is CC(CCC(=O)O)(C(=O)O)c1cc(F)ccc1F.
What is the InChIKey of 2-(2,5-difluorophenyl)-2-methylpentanedioic acid?
The InChIKey is YFVLVMSSFNZMRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F2O4/c1-12(11(17)18,5-4-10(15)16)8-6-7(13)2-3-9(8)14/h2-3,6H,4-5H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 2-(2,5-difluorophenyl)-2-methylpentanedioic acid?
2-(2,5-difluorophenyl)-2-methylpentanedioic acid has a molecular weight of 258.22 g/mol, XLogP of 2.17, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-difluorophenyl)-2-methylpentanedioic acid is sourced from PubChem (CID 117050123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).