2-[3-(1,1-difluoro-2-methylpropoxy)phenyl]acetic acid

C12H14F2O3 — CID 70526950

IUPAC2-[3-(1,1-difluoro-2-methylpropoxy)phenyl]acetic acid
SMILESCC(C)C(F)(F)Oc1cccc(CC(=O)O)c1
InChIInChI=1S/C12H14F2O3/c1-8(2)12(13,14)17-10-5-3-4-9(6-10)7-11(15)16/h3-6,8H,7H2,1-2H3,(H,15,16)
InChIKeyGWEQBLKFDTWTSI-UHFFFAOYSA-N
MW244.24 g/mol
LogP2.94
Rot. Bonds5

About 2-[3-(1,1-difluoro-2-methylpropoxy)phenyl]acetic acid

2-[3-(1,1-difluoro-2-methylpropoxy)phenyl]acetic acid (PubChem CID 70526950) has the molecular formula C12H14F2O3 and a molecular weight of 244.24 g/mol. Its IUPAC name is 2-[3-(1,1-difluoro-2-methylpropoxy)phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-(1,1-difluoro-2-methylpropoxy)phenyl]acetic acid
PubChem CID70526950
Molecular FormulaC12H14F2O3
Molecular Weight244.24 g/mol
Exact Mass244.09
IUPAC Name2-[3-(1,1-difluoro-2-methylpropoxy)phenyl]acetic acid
SMILESCC(C)C(F)(F)Oc1cccc(CC(=O)O)c1
InChIInChI=1S/C12H14F2O3/c1-8(2)12(13,14)17-10-5-3-4-9(6-10)7-11(15)16/h3-6,8H,7H2,1-2H3,(H,15,16)
InChIKeyGWEQBLKFDTWTSI-UHFFFAOYSA-N
XLogP2.94
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.24
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[3-(2-fluoro-2-methylpropoxy)phenyl]acetic acid
CID 84690473
2-[3-(2-phenylpropan-2-yloxy)phenyl]acetic acid
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2-[3-(2,2-difluoropropoxy)phenyl]acetic acid
CID 84693368
2-(3-fluorooxyphenyl)acetic acid
CID 69494655
2-[3-(2,2,2-trifluoroacetyl)oxyphenyl]acetic acid
CID 54390666
2-[3-(3,3,3-trifluoro-2-hydroxypropoxy)phenyl]acetic acid
CID 63899374
2-[3-[1-(dimethylamino)-1-oxopropan-2-yl]oxyphenyl]acetic acid
CID 61398210
2-(3-trimethylsilyloxyphenyl)acetic acid
CID 167737399
2-[3-(2,2,2-trifluoroethoxymethoxy)phenyl]acetic acid
CID 106704428
2-[3-(3-methoxyphenoxy)phenyl]acetic acid
CID 19421788
2-[3-(3-methyl-2-oxobutyl)phenyl]acetic acid
CID 21340968
2-[3-(bromomethoxy)phenyl]acetic acid
CID 151200250

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1,1-difluoro-2-methylpropoxy)phenyl]acetic acid?
The IUPAC name of 2-[3-(1,1-difluoro-2-methylpropoxy)phenyl]acetic acid (CID 70526950) is 2-[3-(1,1-difluoro-2-methylpropoxy)phenyl]acetic acid.
What is the SMILES notation for 2-[3-(1,1-difluoro-2-methylpropoxy)phenyl]acetic acid?
The canonical SMILES for 2-[3-(1,1-difluoro-2-methylpropoxy)phenyl]acetic acid is CC(C)C(F)(F)Oc1cccc(CC(=O)O)c1.
What is the InChIKey of 2-[3-(1,1-difluoro-2-methylpropoxy)phenyl]acetic acid?
The InChIKey is GWEQBLKFDTWTSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2O3/c1-8(2)12(13,14)17-10-5-3-4-9(6-10)7-11(15)16/h3-6,8H,7H2,1-2H3,(H,15,16).
What are the key properties of 2-[3-(1,1-difluoro-2-methylpropoxy)phenyl]acetic acid?
2-[3-(1,1-difluoro-2-methylpropoxy)phenyl]acetic acid has a molecular weight of 244.24 g/mol, XLogP of 2.94, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1,1-difluoro-2-methylpropoxy)phenyl]acetic acid is sourced from PubChem (CID 70526950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).