3-[5-chloro-2-(difluoromethyl)phenyl]-2,2-dimethylpropanoic acid

C12H13ClF2O2 — CID 117411418

IUPAC3-[5-chloro-2-(difluoromethyl)phenyl]-2,2-dimethylpropanoic acid
SMILESCC(C)(Cc1cc(Cl)ccc1C(F)F)C(=O)O
InChIInChI=1S/C12H13ClF2O2/c1-12(2,11(16)17)6-7-5-8(13)3-4-9(7)10(14)15/h3-5,10H,6H2,1-2H3,(H,16,17)
InChIKeyRQPALAMDRBIZPL-UHFFFAOYSA-N
MW262.68 g/mol
LogP3.93
Rot. Bonds4

About 3-[5-chloro-2-(difluoromethyl)phenyl]-2,2-dimethylpropanoic acid

3-[5-chloro-2-(difluoromethyl)phenyl]-2,2-dimethylpropanoic acid (PubChem CID 117411418) has the molecular formula C12H13ClF2O2 and a molecular weight of 262.68 g/mol. Its IUPAC name is 3-[5-chloro-2-(difluoromethyl)phenyl]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[5-chloro-2-(difluoromethyl)phenyl]-2,2-dimethylpropanoic acid
PubChem CID117411418
Molecular FormulaC12H13ClF2O2
Molecular Weight262.68 g/mol
Exact Mass262.06
IUPAC Name3-[5-chloro-2-(difluoromethyl)phenyl]-2,2-dimethylpropanoic acid
SMILESCC(C)(Cc1cc(Cl)ccc1C(F)F)C(=O)O
InChIInChI=1S/C12H13ClF2O2/c1-12(2,11(16)17)6-7-5-8(13)3-4-9(7)10(14)15/h3-5,10H,6H2,1-2H3,(H,16,17)
InChIKeyRQPALAMDRBIZPL-UHFFFAOYSA-N
XLogP3.93
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.68
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

3-[3-(difluoromethyl)-2-hydroxy-5-methylphenyl]-2,2-dimethylpropanoic acid
CID 117398979
3-[2,5-di(propan-2-yl)phenyl]-2,2-dimethylpropanoic acid
CID 117411066
3-(5-chloro-3-fluoro-2-methoxyphenyl)-2,2-dimethylpropanoic acid
CID 117406150
3-(2-fluoro-5-methylphenyl)-2,2-dimethylpropanoic acid
CID 83402760
2-[5-chloro-2-(difluoromethyl)phenyl]-2-oxoacetic acid
CID 117341242
3-(5-bromo-2-chlorophenyl)-2,2-dimethylpropanoic acid
CID 117471072
3-(5-chloro-2-fluoro-4-hydroxyphenyl)-2,2-dimethylpropanoic acid
CID 117369120
3-[2-fluoro-5-(trifluoromethyl)phenyl]-2,2-dimethylpropanoic acid
CID 83402778
3-[3-chloro-2-(1-fluoroethyl)phenyl]-2,2-dimethylpropanoic acid
CID 117400631
3-[4-(5-chloro-2-fluorophenyl)phenyl]-2,2-dimethylpropanoic acid
CID 138006654
3-amino-2-[(2,5-dichlorophenyl)methyl]-2-methyl-3-oxopropanoic acid
CID 114899867
3-[6-(1-fluoroethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]-2,2-dimethylpropanoic acid
CID 117453579

Frequently Asked Questions

What is the IUPAC name of 3-[5-chloro-2-(difluoromethyl)phenyl]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[5-chloro-2-(difluoromethyl)phenyl]-2,2-dimethylpropanoic acid (CID 117411418) is 3-[5-chloro-2-(difluoromethyl)phenyl]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[5-chloro-2-(difluoromethyl)phenyl]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[5-chloro-2-(difluoromethyl)phenyl]-2,2-dimethylpropanoic acid is CC(C)(Cc1cc(Cl)ccc1C(F)F)C(=O)O.
What is the InChIKey of 3-[5-chloro-2-(difluoromethyl)phenyl]-2,2-dimethylpropanoic acid?
The InChIKey is RQPALAMDRBIZPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClF2O2/c1-12(2,11(16)17)6-7-5-8(13)3-4-9(7)10(14)15/h3-5,10H,6H2,1-2H3,(H,16,17).
What are the key properties of 3-[5-chloro-2-(difluoromethyl)phenyl]-2,2-dimethylpropanoic acid?
3-[5-chloro-2-(difluoromethyl)phenyl]-2,2-dimethylpropanoic acid has a molecular weight of 262.68 g/mol, XLogP of 3.93, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-chloro-2-(difluoromethyl)phenyl]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 117411418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).