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

C11H10ClF3O2 — CID 81045453

IUPAC4-(2-chloro-4-fluoro-5-methylphenyl)-4,4-difluorobutanoic acid
SMILESCc1cc(C(F)(F)CCC(=O)O)c(Cl)cc1F
InChIInChI=1S/C11H10ClF3O2/c1-6-4-7(8(12)5-9(6)13)11(14,15)3-2-10(16)17/h4-5H,2-3H2,1H3,(H,16,17)
InChIKeyXTRDMCQTIAYFRC-UHFFFAOYSA-N
MW266.65 g/mol
LogP3.74
Rot. Bonds4

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

4-(2-chloro-4-fluoro-5-methylphenyl)-4,4-difluorobutanoic acid (PubChem CID 81045453) has the molecular formula C11H10ClF3O2 and a molecular weight of 266.65 g/mol. Its IUPAC name is 4-(2-chloro-4-fluoro-5-methylphenyl)-4,4-difluorobutanoic acid.

Molecular Properties

Compound Name4-(2-chloro-4-fluoro-5-methylphenyl)-4,4-difluorobutanoic acid
PubChem CID81045453
Molecular FormulaC11H10ClF3O2
Molecular Weight266.65 g/mol
Exact Mass266.03
IUPAC Name4-(2-chloro-4-fluoro-5-methylphenyl)-4,4-difluorobutanoic acid
SMILESCc1cc(C(F)(F)CCC(=O)O)c(Cl)cc1F
InChIInChI=1S/C11H10ClF3O2/c1-6-4-7(8(12)5-9(6)13)11(14,15)3-2-10(16)17/h4-5H,2-3H2,1H3,(H,16,17)
InChIKeyXTRDMCQTIAYFRC-UHFFFAOYSA-N
XLogP3.74
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.65
LogP ≤ 53.74
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
5-(2-chloro-4,5-dimethylphenyl)-5,5-difluoropentanoic acid
CID 115484263
2-(2-chloro-4-fluoro-5-methylphenyl)acetic acid
CID 119005832
4,4-difluoro-4-(2,4,5-trifluorophenyl)butanoic acid
CID 103303089
3-(2-chloro-4-fluoro-5-methylanilino)propanoic acid
CID 130520765
2-(2-chloro-5-fluoro-4-methylphenyl)-2,2-difluoroethanamine
CID 116838633
1-(4-bromo-2-methylbutan-2-yl)-2-chloro-4-fluoro-5-methylbenzene
CID 81050769
3-(2-chloro-4,5-dimethylphenyl)-3-methylbutanoic acid
CID 115485104
2-[2-(2-chloro-4-fluoro-5-methylphenyl)-2-oxoethoxy]acetic acid
CID 81045571
5-(2,4-difluoro-5-methylphenyl)-5,5-difluoro-3,3-dimethylpentanoic acid
CID 79732471
4,4-bis(3-chloro-4-hydroxy-5-methylphenyl)pentanoic acid
CID 154090179
1-chloro-2-(1,1-difluoroethyl)-4-fluoro-5-methylbenzene
CID 116841620

Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-4-fluoro-5-methylphenyl)-4,4-difluorobutanoic acid?
The IUPAC name of 4-(2-chloro-4-fluoro-5-methylphenyl)-4,4-difluorobutanoic acid (CID 81045453) is 4-(2-chloro-4-fluoro-5-methylphenyl)-4,4-difluorobutanoic acid.
What is the SMILES notation for 4-(2-chloro-4-fluoro-5-methylphenyl)-4,4-difluorobutanoic acid?
The canonical SMILES for 4-(2-chloro-4-fluoro-5-methylphenyl)-4,4-difluorobutanoic acid is Cc1cc(C(F)(F)CCC(=O)O)c(Cl)cc1F.
What is the InChIKey of 4-(2-chloro-4-fluoro-5-methylphenyl)-4,4-difluorobutanoic acid?
The InChIKey is XTRDMCQTIAYFRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClF3O2/c1-6-4-7(8(12)5-9(6)13)11(14,15)3-2-10(16)17/h4-5H,2-3H2,1H3,(H,16,17).
What are the key properties of 4-(2-chloro-4-fluoro-5-methylphenyl)-4,4-difluorobutanoic acid?
4-(2-chloro-4-fluoro-5-methylphenyl)-4,4-difluorobutanoic acid has a molecular weight of 266.65 g/mol, XLogP of 3.74, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-4-fluoro-5-methylphenyl)-4,4-difluorobutanoic acid is sourced from PubChem (CID 81045453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).