4-(1,1-difluoro-3,3-dimethylbutan-2-yl)benzoic acid

C13H16F2O2 — CID 115044638

IUPAC4-(1,1-difluoro-3,3-dimethylbutan-2-yl)benzoic acid
SMILESCC(C)(C)C(c1ccc(C(=O)O)cc1)C(F)F
InChIInChI=1S/C13H16F2O2/c1-13(2,3)10(11(14)15)8-4-6-9(7-5-8)12(16)17/h4-7,10-11H,1-3H3,(H,16,17)
InChIKeyKPYKIONGDWEOFC-UHFFFAOYSA-N
MW242.27 g/mol
LogP3.78
Rot. Bonds3

About 4-(1,1-difluoro-3,3-dimethylbutan-2-yl)benzoic acid

4-(1,1-difluoro-3,3-dimethylbutan-2-yl)benzoic acid (PubChem CID 115044638) has the molecular formula C13H16F2O2 and a molecular weight of 242.27 g/mol. Its IUPAC name is 4-(1,1-difluoro-3,3-dimethylbutan-2-yl)benzoic acid.

Molecular Properties

Compound Name4-(1,1-difluoro-3,3-dimethylbutan-2-yl)benzoic acid
PubChem CID115044638
Molecular FormulaC13H16F2O2
Molecular Weight242.27 g/mol
Exact Mass242.11
IUPAC Name4-(1,1-difluoro-3,3-dimethylbutan-2-yl)benzoic acid
SMILESCC(C)(C)C(c1ccc(C(=O)O)cc1)C(F)F
InChIInChI=1S/C13H16F2O2/c1-13(2,3)10(11(14)15)8-4-6-9(7-5-8)12(16)17/h4-7,10-11H,1-3H3,(H,16,17)
InChIKeyKPYKIONGDWEOFC-UHFFFAOYSA-N
XLogP3.78
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

4-[(1S)-1-amino-2,2-dimethylpropyl]benzoic acid
CID 171238860
4-(1-hydroxy-2,2-dimethylpropyl)benzoic acid
CID 11820369
4-[4-(4-carboxyphenyl)-3-oxopentan-2-yl]benzoic acid
CID 67705641
4-propan-2-ylbenzoic acid;hydrochloride
CID 70157848
copper 4-propan-2-ylbenzoic acid
CID 54605006
terephthalic acid
CID 160582437
4-[(1S,2R)-1-amino-2-hydroxypropyl]benzoic acid
CID 131021441
ethane-1,1-diol;terephthalic acid
CID 68971815
acetic acid;terephthalic acid
CID 158530154
4-[(1R)-1-(dimethylamino)-2-methylpropyl]benzoic acid
CID 118928762
4-(1,2,2,3,3,3-hexafluoropropyl)benzoic acid;dihydrochloride
CID 175070416
terephthalic acid;dihydrofluoride
CID 70485309

Frequently Asked Questions

What is the IUPAC name of 4-(1,1-difluoro-3,3-dimethylbutan-2-yl)benzoic acid?
The IUPAC name of 4-(1,1-difluoro-3,3-dimethylbutan-2-yl)benzoic acid (CID 115044638) is 4-(1,1-difluoro-3,3-dimethylbutan-2-yl)benzoic acid.
What is the SMILES notation for 4-(1,1-difluoro-3,3-dimethylbutan-2-yl)benzoic acid?
The canonical SMILES for 4-(1,1-difluoro-3,3-dimethylbutan-2-yl)benzoic acid is CC(C)(C)C(c1ccc(C(=O)O)cc1)C(F)F.
What is the InChIKey of 4-(1,1-difluoro-3,3-dimethylbutan-2-yl)benzoic acid?
The InChIKey is KPYKIONGDWEOFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2O2/c1-13(2,3)10(11(14)15)8-4-6-9(7-5-8)12(16)17/h4-7,10-11H,1-3H3,(H,16,17).
What are the key properties of 4-(1,1-difluoro-3,3-dimethylbutan-2-yl)benzoic acid?
4-(1,1-difluoro-3,3-dimethylbutan-2-yl)benzoic acid has a molecular weight of 242.27 g/mol, XLogP of 3.78, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,1-difluoro-3,3-dimethylbutan-2-yl)benzoic acid is sourced from PubChem (CID 115044638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).