2,6-difluoro-4-methylbenzoate

C8H5F2O2- — CID 86307703

IUPAC2,6-difluoro-4-methylbenzoate
SMILESCc1cc(F)c(C(=O)[O-])c(F)c1
InChIInChI=1S/C8H6F2O2/c1-4-2-5(9)7(8(11)12)6(10)3-4/h2-3H,1H3,(H,11,12)/p-1
InChIKeyNSHGGEJETYWOKY-UHFFFAOYSA-M
MW171.12 g/mol
LogP0.64
Rot. Bonds1

About 2,6-difluoro-4-methylbenzoate

2,6-difluoro-4-methylbenzoate (PubChem CID 86307703) has the molecular formula C8H5F2O2- and a molecular weight of 171.12 g/mol. Its IUPAC name is 2,6-difluoro-4-methylbenzoate.

Molecular Properties

Compound Name2,6-difluoro-4-methylbenzoate
PubChem CID86307703
Molecular FormulaC8H5F2O2-
Molecular Weight171.12 g/mol
Exact Mass171.03
IUPAC Name2,6-difluoro-4-methylbenzoate
SMILESCc1cc(F)c(C(=O)[O-])c(F)c1
InChIInChI=1S/C8H6F2O2/c1-4-2-5(9)7(8(11)12)6(10)3-4/h2-3H,1H3,(H,11,12)/p-1
InChIKeyNSHGGEJETYWOKY-UHFFFAOYSA-M
XLogP0.64
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.12
LogP ≤ 50.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

gallium tris(2,4,6-trimethylbenzoate)
CID 22604109
2,6-difluoro-4-methylphenol;rutherfordium
CID 59884291
2-bromo-6-fluoro-4-methylbenzoic acid
CID 119019979
1-(2-fluoro-4,6-dimethylphenyl)propan-1-one
CID 106880723
(2-fluoro-4,6-dimethylphenyl)-(2,4,6-trifluorophenyl)methanone
CID 106883314
2,2-difluoro-1-(2-fluoro-4,6-dimethylphenyl)propan-1-one
CID 130665453
2,6-difluoro-N,4-dimethyl-N-propan-2-ylbenzamide
CID 174277483
2-fluoro-6-methoxy-4-methylbenzoyl chloride
CID 171014950
2-bromo-1-(2-bromo-6-fluoro-4-methylphenyl)ethanone
CID 131293210
1-(2-amino-6-fluoro-4-methylphenyl)-2-chloroethanone
CID 171018223
2-fluoro-4-methyl-6-methylsulfonylbenzoic acid
CID 118231631
(2-fluoro-4,6-dimethylphenyl)-(5-methylfuran-2-yl)methanone
CID 106883290

Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-4-methylbenzoate?
The IUPAC name of 2,6-difluoro-4-methylbenzoate (CID 86307703) is 2,6-difluoro-4-methylbenzoate.
What is the SMILES notation for 2,6-difluoro-4-methylbenzoate?
The canonical SMILES for 2,6-difluoro-4-methylbenzoate is Cc1cc(F)c(C(=O)[O-])c(F)c1.
What is the InChIKey of 2,6-difluoro-4-methylbenzoate?
The InChIKey is NSHGGEJETYWOKY-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H6F2O2/c1-4-2-5(9)7(8(11)12)6(10)3-4/h2-3H,1H3,(H,11,12)/p-1.
What are the key properties of 2,6-difluoro-4-methylbenzoate?
2,6-difluoro-4-methylbenzoate has a molecular weight of 171.12 g/mol, XLogP of 0.64, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-4-methylbenzoate is sourced from PubChem (CID 86307703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).