5-(2,4-difluoro-5-methylphenyl)-5,5-difluoro-3,3-dimethylpentanoic acid

C14H16F4O2 — CID 79732471

IUPAC5-(2,4-difluoro-5-methylphenyl)-5,5-difluoro-3,3-dimethylpentanoic acid
SMILESCc1cc(C(F)(F)CC(C)(C)CC(=O)O)c(F)cc1F
InChIInChI=1S/C14H16F4O2/c1-8-4-9(11(16)5-10(8)15)14(17,18)7-13(2,3)6-12(19)20/h4-5H,6-7H2,1-3H3,(H,19,20)
InChIKeyAKPHUVTZCQOCCI-UHFFFAOYSA-N
MW292.27 g/mol
LogP4.26
Rot. Bonds5

About 5-(2,4-difluoro-5-methylphenyl)-5,5-difluoro-3,3-dimethylpentanoic acid

5-(2,4-difluoro-5-methylphenyl)-5,5-difluoro-3,3-dimethylpentanoic acid (PubChem CID 79732471) has the molecular formula C14H16F4O2 and a molecular weight of 292.27 g/mol. Its IUPAC name is 5-(2,4-difluoro-5-methylphenyl)-5,5-difluoro-3,3-dimethylpentanoic acid.

Molecular Properties

Compound Name5-(2,4-difluoro-5-methylphenyl)-5,5-difluoro-3,3-dimethylpentanoic acid
PubChem CID79732471
Molecular FormulaC14H16F4O2
Molecular Weight292.27 g/mol
Exact Mass292.11
IUPAC Name5-(2,4-difluoro-5-methylphenyl)-5,5-difluoro-3,3-dimethylpentanoic acid
SMILESCc1cc(C(F)(F)CC(C)(C)CC(=O)O)c(F)cc1F
InChIInChI=1S/C14H16F4O2/c1-8-4-9(11(16)5-10(8)15)14(17,18)7-13(2,3)6-12(19)20/h4-5H,6-7H2,1-3H3,(H,19,20)
InChIKeyAKPHUVTZCQOCCI-UHFFFAOYSA-N
XLogP4.26
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.27
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

3-methyl-3-(2,4,5-trifluorophenyl)butanoic acid
CID 103304887
5,5-difluoro-3,3-dimethyl-5-(2,3,5,6-tetramethylphenyl)pentanoic acid
CID 63535150
3-(5-bromo-2-fluoro-4-methylphenyl)-3-methylbutanoic acid
CID 117466908
3,3-difluoro-3-(2,4,5-trimethylphenyl)propanoic acid
CID 116838380
5-(5-bromo-2-methoxyphenyl)-5,5-difluoro-3,3-dimethylpentanoic acid
CID 62933839
4-(2-chloro-4-fluoro-5-methylphenyl)-4,4-difluorobutanoic acid
CID 81045453
3-(5-cyano-2,4-difluorophenyl)-3-methylbutanoic acid
CID 117350066
5-(4-fluoro-3-methylphenyl)-3,3-dimethyl-5-oxopentanoic acid
CID 79736291
5,5-difluoro-3,3-dimethyl-5-(2,3,4,6-tetrachlorophenyl)pentanoic acid
CID 105349667
4,4-difluoro-4-(2,4,5-trifluorophenyl)butanoic acid
CID 103303089
3-(4-fluoro-3-methylphenyl)-3-methylpentanedioic acid
CID 82131952
5-(2-chloro-4-fluoro-5-methylphenyl)-5,5-difluoropentanoic acid
CID 81045687

Frequently Asked Questions

What is the IUPAC name of 5-(2,4-difluoro-5-methylphenyl)-5,5-difluoro-3,3-dimethylpentanoic acid?
The IUPAC name of 5-(2,4-difluoro-5-methylphenyl)-5,5-difluoro-3,3-dimethylpentanoic acid (CID 79732471) is 5-(2,4-difluoro-5-methylphenyl)-5,5-difluoro-3,3-dimethylpentanoic acid.
What is the SMILES notation for 5-(2,4-difluoro-5-methylphenyl)-5,5-difluoro-3,3-dimethylpentanoic acid?
The canonical SMILES for 5-(2,4-difluoro-5-methylphenyl)-5,5-difluoro-3,3-dimethylpentanoic acid is Cc1cc(C(F)(F)CC(C)(C)CC(=O)O)c(F)cc1F.
What is the InChIKey of 5-(2,4-difluoro-5-methylphenyl)-5,5-difluoro-3,3-dimethylpentanoic acid?
The InChIKey is AKPHUVTZCQOCCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F4O2/c1-8-4-9(11(16)5-10(8)15)14(17,18)7-13(2,3)6-12(19)20/h4-5H,6-7H2,1-3H3,(H,19,20).
What are the key properties of 5-(2,4-difluoro-5-methylphenyl)-5,5-difluoro-3,3-dimethylpentanoic acid?
5-(2,4-difluoro-5-methylphenyl)-5,5-difluoro-3,3-dimethylpentanoic acid has a molecular weight of 292.27 g/mol, XLogP of 4.26, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,4-difluoro-5-methylphenyl)-5,5-difluoro-3,3-dimethylpentanoic acid is sourced from PubChem (CID 79732471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).