2-(3-tert-butylphenyl)-2,2-difluoroacetic acid

C12H14F2O2 — CID 105425731

IUPAC2-(3-tert-butylphenyl)-2,2-difluoroacetic acid
SMILESCC(C)(C)c1cccc(C(F)(F)C(=O)O)c1
InChIInChI=1S/C12H14F2O2/c1-11(2,3)8-5-4-6-9(7-8)12(13,14)10(15)16/h4-7H,1-3H3,(H,15,16)
InChIKeyISMSHMWDFBOHPS-UHFFFAOYSA-N
MW228.24 g/mol
LogP3.16
Rot. Bonds2

About 2-(3-tert-butylphenyl)-2,2-difluoroacetic acid

2-(3-tert-butylphenyl)-2,2-difluoroacetic acid (PubChem CID 105425731) has the molecular formula C12H14F2O2 and a molecular weight of 228.24 g/mol. Its IUPAC name is 2-(3-tert-butylphenyl)-2,2-difluoroacetic acid.

Molecular Properties

Compound Name2-(3-tert-butylphenyl)-2,2-difluoroacetic acid
PubChem CID105425731
Molecular FormulaC12H14F2O2
Molecular Weight228.24 g/mol
Exact Mass228.10
IUPAC Name2-(3-tert-butylphenyl)-2,2-difluoroacetic acid
SMILESCC(C)(C)c1cccc(C(F)(F)C(=O)O)c1
InChIInChI=1S/C12H14F2O2/c1-11(2,3)8-5-4-6-9(7-8)12(13,14)10(15)16/h4-7H,1-3H3,(H,15,16)
InChIKeyISMSHMWDFBOHPS-UHFFFAOYSA-N
XLogP3.16
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.24
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2,2-difluoro-2-[3-(1,1,2,2,2-pentafluoroethyl)phenyl]acetic acid
CID 162738000
2-(3-bromophenyl)-2,2-difluoroacetic acid
CID 28740330
2,2-difluoro-2-phenylacetic acid;silver
CID 87172236
2,2-difluoro-2-[3-(trifluoromethoxy)phenyl]acetic acid
CID 62916357
2,2-difluoro-2-(3-propan-2-ylsulfanylphenyl)acetic acid
CID 105425708
2,2-difluoro-2-[3-(2-methylpropyl)phenyl]acetic acid
CID 116545513
2-(3,4-dimethylphenyl)-2,2-difluoroacetic acid
CID 39058323
alumane;1,3-ditert-butylbenzene
CID 174392215
2,2-difluoro-2-[3-(2-methylsulfonylethoxy)phenyl]acetic acid
CID 118646945
2-(3-cyclobutylphenyl)-2,2-difluoroacetic acid
CID 114605676
2-(3-chlorophenyl)-2,2-difluoroacetic acid;2-(3,5-difluorophenyl)-2,2-difluoroacetic acid
CID 118541740
2-(3-tert-butylphenyl)propan-2-yl hydrogen carbonate
CID 67162008

Frequently Asked Questions

What is the IUPAC name of 2-(3-tert-butylphenyl)-2,2-difluoroacetic acid?
The IUPAC name of 2-(3-tert-butylphenyl)-2,2-difluoroacetic acid (CID 105425731) is 2-(3-tert-butylphenyl)-2,2-difluoroacetic acid.
What is the SMILES notation for 2-(3-tert-butylphenyl)-2,2-difluoroacetic acid?
The canonical SMILES for 2-(3-tert-butylphenyl)-2,2-difluoroacetic acid is CC(C)(C)c1cccc(C(F)(F)C(=O)O)c1.
What is the InChIKey of 2-(3-tert-butylphenyl)-2,2-difluoroacetic acid?
The InChIKey is ISMSHMWDFBOHPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2O2/c1-11(2,3)8-5-4-6-9(7-8)12(13,14)10(15)16/h4-7H,1-3H3,(H,15,16).
What are the key properties of 2-(3-tert-butylphenyl)-2,2-difluoroacetic acid?
2-(3-tert-butylphenyl)-2,2-difluoroacetic acid has a molecular weight of 228.24 g/mol, XLogP of 3.16, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-tert-butylphenyl)-2,2-difluoroacetic acid is sourced from PubChem (CID 105425731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).