5-(2-chloro-4,5-dimethylphenyl)-5,5-difluoropentanoic acid

C13H15ClF2O2 — CID 115484263

IUPAC5-(2-chloro-4,5-dimethylphenyl)-5,5-difluoropentanoic acid
SMILESCc1cc(Cl)c(C(F)(F)CCCC(=O)O)cc1C
InChIInChI=1S/C13H15ClF2O2/c1-8-6-10(11(14)7-9(8)2)13(15,16)5-3-4-12(17)18/h6-7H,3-5H2,1-2H3,(H,17,18)
InChIKeyDUSKFDCAQVVZTH-UHFFFAOYSA-N
MW276.71 g/mol
LogP4.30
Rot. Bonds5

About 5-(2-chloro-4,5-dimethylphenyl)-5,5-difluoropentanoic acid

5-(2-chloro-4,5-dimethylphenyl)-5,5-difluoropentanoic acid (PubChem CID 115484263) has the molecular formula C13H15ClF2O2 and a molecular weight of 276.71 g/mol. Its IUPAC name is 5-(2-chloro-4,5-dimethylphenyl)-5,5-difluoropentanoic acid.

Molecular Properties

Compound Name5-(2-chloro-4,5-dimethylphenyl)-5,5-difluoropentanoic acid
PubChem CID115484263
Molecular FormulaC13H15ClF2O2
Molecular Weight276.71 g/mol
Exact Mass276.07
IUPAC Name5-(2-chloro-4,5-dimethylphenyl)-5,5-difluoropentanoic acid
SMILESCc1cc(Cl)c(C(F)(F)CCCC(=O)O)cc1C
InChIInChI=1S/C13H15ClF2O2/c1-8-6-10(11(14)7-9(8)2)13(15,16)5-3-4-12(17)18/h6-7H,3-5H2,1-2H3,(H,17,18)
InChIKeyDUSKFDCAQVVZTH-UHFFFAOYSA-N
XLogP4.30
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.71
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

5-(2-chloro-4-fluoro-5-methylphenyl)-5,5-difluoropentanoic acid
CID 81045687
4-(2-chloro-4-fluoro-5-methylphenyl)-4,4-difluorobutanoic acid
CID 81045453
5,5-difluoro-5-(2-fluoro-4,5-dimethoxyphenyl)pentanoic acid
CID 62866050
3-(2-chloro-4,5-dimethylphenyl)-3-methylbutanoic acid
CID 115485104
6,6-difluoro-6-(2,4,5-trifluorophenyl)hexanoic acid
CID 103303093
3,3-difluoro-3-(2,4,5-trimethylphenyl)propanoic acid
CID 116838380
5-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-5,5-difluoropentanoic acid
CID 43152755
5,5-difluorohexanoic acid
CID 53418167
4-(2,5-dichloro-4-methylanilino)butanoic acid
CID 104726866
4,4-difluoro-4-(2,4,5-trifluorophenyl)butanoic acid
CID 103303089
4-(2-chloro-5-fluoro-N,4-dimethylanilino)butanoic acid
CID 115218595
5-amino-5-(2-chloro-5-fluoro-4-methylphenyl)pentanoic acid
CID 116937894

Frequently Asked Questions

What is the IUPAC name of 5-(2-chloro-4,5-dimethylphenyl)-5,5-difluoropentanoic acid?
The IUPAC name of 5-(2-chloro-4,5-dimethylphenyl)-5,5-difluoropentanoic acid (CID 115484263) is 5-(2-chloro-4,5-dimethylphenyl)-5,5-difluoropentanoic acid.
What is the SMILES notation for 5-(2-chloro-4,5-dimethylphenyl)-5,5-difluoropentanoic acid?
The canonical SMILES for 5-(2-chloro-4,5-dimethylphenyl)-5,5-difluoropentanoic acid is Cc1cc(Cl)c(C(F)(F)CCCC(=O)O)cc1C.
What is the InChIKey of 5-(2-chloro-4,5-dimethylphenyl)-5,5-difluoropentanoic acid?
The InChIKey is DUSKFDCAQVVZTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClF2O2/c1-8-6-10(11(14)7-9(8)2)13(15,16)5-3-4-12(17)18/h6-7H,3-5H2,1-2H3,(H,17,18).
What are the key properties of 5-(2-chloro-4,5-dimethylphenyl)-5,5-difluoropentanoic acid?
5-(2-chloro-4,5-dimethylphenyl)-5,5-difluoropentanoic acid has a molecular weight of 276.71 g/mol, XLogP of 4.30, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chloro-4,5-dimethylphenyl)-5,5-difluoropentanoic acid is sourced from PubChem (CID 115484263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).