5-(2-chloro-4-fluoro-5-methylphenyl)-5,5-difluoropentanoic acid

C12H12ClF3O2 — CID 81045687

IUPAC5-(2-chloro-4-fluoro-5-methylphenyl)-5,5-difluoropentanoic acid
SMILESCc1cc(C(F)(F)CCCC(=O)O)c(Cl)cc1F
InChIInChI=1S/C12H12ClF3O2/c1-7-5-8(9(13)6-10(7)14)12(15,16)4-2-3-11(17)18/h5-6H,2-4H2,1H3,(H,17,18)
InChIKeySYDKYASOTYLZJH-UHFFFAOYSA-N
MW280.67 g/mol
LogP4.13
Rot. Bonds5

About 5-(2-chloro-4-fluoro-5-methylphenyl)-5,5-difluoropentanoic acid

5-(2-chloro-4-fluoro-5-methylphenyl)-5,5-difluoropentanoic acid (PubChem CID 81045687) has the molecular formula C12H12ClF3O2 and a molecular weight of 280.67 g/mol. Its IUPAC name is 5-(2-chloro-4-fluoro-5-methylphenyl)-5,5-difluoropentanoic acid.

Molecular Properties

Compound Name5-(2-chloro-4-fluoro-5-methylphenyl)-5,5-difluoropentanoic acid
PubChem CID81045687
Molecular FormulaC12H12ClF3O2
Molecular Weight280.67 g/mol
Exact Mass280.05
IUPAC Name5-(2-chloro-4-fluoro-5-methylphenyl)-5,5-difluoropentanoic acid
SMILESCc1cc(C(F)(F)CCCC(=O)O)c(Cl)cc1F
InChIInChI=1S/C12H12ClF3O2/c1-7-5-8(9(13)6-10(7)14)12(15,16)4-2-3-11(17)18/h5-6H,2-4H2,1H3,(H,17,18)
InChIKeySYDKYASOTYLZJH-UHFFFAOYSA-N
XLogP4.13
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.67
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

4-(2-chloro-4-fluoro-5-methylphenyl)-4,4-difluorobutanoic acid
CID 81045453
5-(2-chloro-4,5-dimethylphenyl)-5,5-difluoropentanoic acid
CID 115484263
5,5-difluoro-5-(2-fluoro-4,5-dimethoxyphenyl)pentanoic acid
CID 62866050
6,6-difluoro-6-(2,4,5-trifluorophenyl)hexanoic acid
CID 103303093
2-(2-chloro-4-fluoro-5-methylphenyl)acetic acid
CID 119005832
3-(2-chloro-4-fluoro-5-methylanilino)propanoic acid
CID 130520765
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
2-(2-chloro-5-fluoro-4-methylphenyl)-2,2-difluoroethanamine
CID 116838633
4-[(2-chloro-5-fluoro-4-methylphenyl)methyl-methylamino]butanoic acid
CID 117045167
4,4-difluoro-4-(2,4,5-trifluorophenyl)butanoic acid
CID 103303089
1-(4-bromo-2-methylbutan-2-yl)-2-chloro-4-fluoro-5-methylbenzene
CID 81050769

Frequently Asked Questions

What is the IUPAC name of 5-(2-chloro-4-fluoro-5-methylphenyl)-5,5-difluoropentanoic acid?
The IUPAC name of 5-(2-chloro-4-fluoro-5-methylphenyl)-5,5-difluoropentanoic acid (CID 81045687) is 5-(2-chloro-4-fluoro-5-methylphenyl)-5,5-difluoropentanoic acid.
What is the SMILES notation for 5-(2-chloro-4-fluoro-5-methylphenyl)-5,5-difluoropentanoic acid?
The canonical SMILES for 5-(2-chloro-4-fluoro-5-methylphenyl)-5,5-difluoropentanoic acid is Cc1cc(C(F)(F)CCCC(=O)O)c(Cl)cc1F.
What is the InChIKey of 5-(2-chloro-4-fluoro-5-methylphenyl)-5,5-difluoropentanoic acid?
The InChIKey is SYDKYASOTYLZJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClF3O2/c1-7-5-8(9(13)6-10(7)14)12(15,16)4-2-3-11(17)18/h5-6H,2-4H2,1H3,(H,17,18).
What are the key properties of 5-(2-chloro-4-fluoro-5-methylphenyl)-5,5-difluoropentanoic acid?
5-(2-chloro-4-fluoro-5-methylphenyl)-5,5-difluoropentanoic acid has a molecular weight of 280.67 g/mol, XLogP of 4.13, 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-fluoro-5-methylphenyl)-5,5-difluoropentanoic acid is sourced from PubChem (CID 81045687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).