2-methylpropyl 2,6-difluorobenzoate

C11H12F2O2 — CID 587969

IUPAC2-methylpropyl 2,6-difluorobenzoate
SMILESCC(C)COC(=O)c1c(F)cccc1F
InChIInChI=1S/C11H12F2O2/c1-7(2)6-15-11(14)10-8(12)4-3-5-9(10)13/h3-5,7H,6H2,1-2H3
InChIKeyVDRPRJNZPGMONV-UHFFFAOYSA-N
MW214.21 g/mol
LogP2.78
Rot. Bonds3

About 2-methylpropyl 2,6-difluorobenzoate

2-methylpropyl 2,6-difluorobenzoate (PubChem CID 587969) has the molecular formula C11H12F2O2 and a molecular weight of 214.21 g/mol. Its IUPAC name is 2-methylpropyl 2,6-difluorobenzoate.

Molecular Properties

Compound Name2-methylpropyl 2,6-difluorobenzoate
PubChem CID587969
Molecular FormulaC11H12F2O2
Molecular Weight214.21 g/mol
Exact Mass214.08
IUPAC Name2-methylpropyl 2,6-difluorobenzoate
SMILESCC(C)COC(=O)c1c(F)cccc1F
InChIInChI=1S/C11H12F2O2/c1-7(2)6-15-11(14)10-8(12)4-3-5-9(10)13/h3-5,7H,6H2,1-2H3
InChIKeyVDRPRJNZPGMONV-UHFFFAOYSA-N
XLogP2.78
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.21
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

bis(2-methylpropyl) 3-fluorobenzene-1,2-dicarboxylate
CID 23502306
ethyl 2,6-difluorobenzoate
CID 519631
[(2S)-2-[(2,6-difluorobenzoyl)amino]-3-methoxy-3-oxopropyl] 2,6-difluorobenzoate
CID 22212268
2,2,2-trifluoroethyl 2,6-difluorobenzoate
CID 22149750
4-methylpentyl 2-amino-6-fluorobenzoate
CID 61302884
1-O-[2-(2-fluorophenyl)ethyl] 2-O-(2-methylpropyl) benzene-1,2-dicarboxylate
CID 91711567
2-methylpropyl 2,5-difluorobenzoate
CID 74788614
4-O-[1-(2,6-difluorophenyl)ethyl] 1-O-(2-methylpropyl) butanedioate
CID 91717275
3-cyanopropyl 2,6-difluorobenzoate
CID 132538638
[2-[[(1R)-1-cyclopropylethyl]amino]-2-oxoethyl] 2,6-difluorobenzoate
CID 9203367
carbamoyl 2,6-difluorobenzoate
CID 175511176
ethyl 2-(2-bromopropanoyl)-6-fluorobenzoate
CID 134644419

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 2,6-difluorobenzoate?
The IUPAC name of 2-methylpropyl 2,6-difluorobenzoate (CID 587969) is 2-methylpropyl 2,6-difluorobenzoate.
What is the SMILES notation for 2-methylpropyl 2,6-difluorobenzoate?
The canonical SMILES for 2-methylpropyl 2,6-difluorobenzoate is CC(C)COC(=O)c1c(F)cccc1F.
What is the InChIKey of 2-methylpropyl 2,6-difluorobenzoate?
The InChIKey is VDRPRJNZPGMONV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F2O2/c1-7(2)6-15-11(14)10-8(12)4-3-5-9(10)13/h3-5,7H,6H2,1-2H3.
What are the key properties of 2-methylpropyl 2,6-difluorobenzoate?
2-methylpropyl 2,6-difluorobenzoate has a molecular weight of 214.21 g/mol, XLogP of 2.78, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 2,6-difluorobenzoate is sourced from PubChem (CID 587969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).