2,6-difluoro-3-propan-2-ylbenzoic acid

C10H10F2O2 — CID 20820281

IUPAC2,6-difluoro-3-propan-2-ylbenzoic acid
SMILESCC(C)c1ccc(F)c(C(=O)O)c1F
InChIInChI=1S/C10H10F2O2/c1-5(2)6-3-4-7(11)8(9(6)12)10(13)14/h3-5H,1-2H3,(H,13,14)
InChIKeyBHHAOLKSPBWBBJ-UHFFFAOYSA-N
MW200.18 g/mol
LogP2.79
Rot. Bonds2

About 2,6-difluoro-3-propan-2-ylbenzoic acid

2,6-difluoro-3-propan-2-ylbenzoic acid (PubChem CID 20820281) has the molecular formula C10H10F2O2 and a molecular weight of 200.18 g/mol. Its IUPAC name is 2,6-difluoro-3-propan-2-ylbenzoic acid.

Molecular Properties

Compound Name2,6-difluoro-3-propan-2-ylbenzoic acid
PubChem CID20820281
Molecular FormulaC10H10F2O2
Molecular Weight200.18 g/mol
Exact Mass200.06
IUPAC Name2,6-difluoro-3-propan-2-ylbenzoic acid
SMILESCC(C)c1ccc(F)c(C(=O)O)c1F
InChIInChI=1S/C10H10F2O2/c1-5(2)6-3-4-7(11)8(9(6)12)10(13)14/h3-5H,1-2H3,(H,13,14)
InChIKeyBHHAOLKSPBWBBJ-UHFFFAOYSA-N
XLogP2.79
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.18
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

3-(1-amino-3,3-dimethyl-2-oxobutyl)-2,6-difluorobenzoic acid
CID 67116637
2-(2,6-difluoro-3-propan-2-ylphenyl)propanoic acid
CID 117328561
3-(4-chloro-1,2-dihydroxybutyl)-2,6-difluorobenzoic acid
CID 171894379
1-(2,6-difluoro-3-propan-2-ylphenyl)cyclopropane-1-carboxylic acid
CID 117352864
3-amino-2-(2,6-difluoro-3-propan-2-ylphenyl)propanoic acid
CID 117359416
3-(dimethylamino)-2,6-difluorobenzoic acid
CID 130586913
2-amino-3-(2,6-difluoro-3-propan-2-ylphenyl)propanoic acid
CID 117359427
3-fluoro-6-methylsulfanylphthalic acid
CID 91881828
3-(2,6-difluoro-3-propan-2-ylphenyl)-1H-pyrazole-5-carboxylic acid
CID 117419269
3-(1-amino-1-oxopropan-2-yl)sulfonyl-2,6-difluorobenzoic acid
CID 43323690
2,6-di(propan-2-yl)benzoic acid;2,6-di(propan-2-yl)phenol
CID 161375553
2,6-difluoro-3-(3-hydroxybutylsulfonyl)benzoic acid
CID 113399020

Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-3-propan-2-ylbenzoic acid?
The IUPAC name of 2,6-difluoro-3-propan-2-ylbenzoic acid (CID 20820281) is 2,6-difluoro-3-propan-2-ylbenzoic acid.
What is the SMILES notation for 2,6-difluoro-3-propan-2-ylbenzoic acid?
The canonical SMILES for 2,6-difluoro-3-propan-2-ylbenzoic acid is CC(C)c1ccc(F)c(C(=O)O)c1F.
What is the InChIKey of 2,6-difluoro-3-propan-2-ylbenzoic acid?
The InChIKey is BHHAOLKSPBWBBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F2O2/c1-5(2)6-3-4-7(11)8(9(6)12)10(13)14/h3-5H,1-2H3,(H,13,14).
What are the key properties of 2,6-difluoro-3-propan-2-ylbenzoic acid?
2,6-difluoro-3-propan-2-ylbenzoic acid has a molecular weight of 200.18 g/mol, XLogP of 2.79, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-3-propan-2-ylbenzoic acid is sourced from PubChem (CID 20820281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).