3-[3-(2,2-difluoropropyl)phenyl]-2-methylpropanoic acid

C13H16F2O2 — CID 84703295

IUPAC3-[3-(2,2-difluoropropyl)phenyl]-2-methylpropanoic acid
SMILESCC(Cc1cccc(CC(C)(F)F)c1)C(=O)O
InChIInChI=1S/C13H16F2O2/c1-9(12(16)17)6-10-4-3-5-11(7-10)8-13(2,14)15/h3-5,7,9H,6,8H2,1-2H3,(H,16,17)
InChIKeyJUTYKXXTTROJJX-UHFFFAOYSA-N
MW242.26 g/mol
LogP3.15
Rot. Bonds5

About 3-[3-(2,2-difluoropropyl)phenyl]-2-methylpropanoic acid

3-[3-(2,2-difluoropropyl)phenyl]-2-methylpropanoic acid (PubChem CID 84703295) has the molecular formula C13H16F2O2 and a molecular weight of 242.26 g/mol. Its IUPAC name is 3-[3-(2,2-difluoropropyl)phenyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[3-(2,2-difluoropropyl)phenyl]-2-methylpropanoic acid
PubChem CID84703295
Molecular FormulaC13H16F2O2
Molecular Weight242.26 g/mol
Exact Mass242.11
IUPAC Name3-[3-(2,2-difluoropropyl)phenyl]-2-methylpropanoic acid
SMILESCC(Cc1cccc(CC(C)(F)F)c1)C(=O)O
InChIInChI=1S/C13H16F2O2/c1-9(12(16)17)6-10-4-3-5-11(7-10)8-13(2,14)15/h3-5,7,9H,6,8H2,1-2H3,(H,16,17)
InChIKeyJUTYKXXTTROJJX-UHFFFAOYSA-N
XLogP3.15
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.26
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

3-(3-aminophenyl)-2-methylpropanoic acid
CID 66894775
3-[3-(2-hydroxyethyl)phenyl]-2-methylpropanoic acid
CID 115112810
(2R)-3-(3-chlorophenyl)-2-methylpropanoic acid;molecular fluorine
CID 167711983
(2R)-3-(3-tert-butylsulfonylphenyl)-2-methylpropanoic acid
CID 70069669
ethane;2-methyl-3-phenylpropanoic acid
CID 90856303
calcium 2-methyl-3-phenylpropanoic acid
CID 51348696
3-[3-(1-methoxy-2-methylpropan-2-yl)phenyl]-2-methylpropanoic acid
CID 115112839
2-methyl-3-[4-(2,2,2-trifluoroethyl)phenyl]propanoic acid
CID 84705639
(2R)-3-(3-methoxyphenyl)-2-methylpropanoic acid
CID 42327175
2-[3-(2,2,2-trifluoroethyl)phenyl]propanoic acid
CID 82619611
2-methyl-3-[3-[(2R)-2-[[(1R)-1-phenylethyl]amino]propyl]phenyl]propanoic acid
CID 68837599
3-[4-hydroxy-3-(trifluoromethyl)phenyl]-2-methylpropanoic acid
CID 84706478

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2,2-difluoropropyl)phenyl]-2-methylpropanoic acid?
The IUPAC name of 3-[3-(2,2-difluoropropyl)phenyl]-2-methylpropanoic acid (CID 84703295) is 3-[3-(2,2-difluoropropyl)phenyl]-2-methylpropanoic acid.
What is the SMILES notation for 3-[3-(2,2-difluoropropyl)phenyl]-2-methylpropanoic acid?
The canonical SMILES for 3-[3-(2,2-difluoropropyl)phenyl]-2-methylpropanoic acid is CC(Cc1cccc(CC(C)(F)F)c1)C(=O)O.
What is the InChIKey of 3-[3-(2,2-difluoropropyl)phenyl]-2-methylpropanoic acid?
The InChIKey is JUTYKXXTTROJJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2O2/c1-9(12(16)17)6-10-4-3-5-11(7-10)8-13(2,14)15/h3-5,7,9H,6,8H2,1-2H3,(H,16,17).
What are the key properties of 3-[3-(2,2-difluoropropyl)phenyl]-2-methylpropanoic acid?
3-[3-(2,2-difluoropropyl)phenyl]-2-methylpropanoic acid has a molecular weight of 242.26 g/mol, XLogP of 3.15, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2,2-difluoropropyl)phenyl]-2-methylpropanoic acid is sourced from PubChem (CID 84703295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).