2,2-dimethylpropyl 2,5-difluorobenzoate

C12H14F2O2 — CID 91716897

IUPAC2,2-dimethylpropyl 2,5-difluorobenzoate
SMILESCC(C)(C)COC(=O)c1cc(F)ccc1F
InChIInChI=1S/C12H14F2O2/c1-12(2,3)7-16-11(15)9-6-8(13)4-5-10(9)14/h4-6H,7H2,1-3H3
InChIKeyFMSSMYKYTBRTDG-UHFFFAOYSA-N
MW228.24 g/mol
LogP3.17
Rot. Bonds2

About 2,2-dimethylpropyl 2,5-difluorobenzoate

2,2-dimethylpropyl 2,5-difluorobenzoate (PubChem CID 91716897) has the molecular formula C12H14F2O2 and a molecular weight of 228.24 g/mol. Its IUPAC name is 2,2-dimethylpropyl 2,5-difluorobenzoate.

Molecular Properties

Compound Name2,2-dimethylpropyl 2,5-difluorobenzoate
PubChem CID91716897
Molecular FormulaC12H14F2O2
Molecular Weight228.24 g/mol
Exact Mass228.10
IUPAC Name2,2-dimethylpropyl 2,5-difluorobenzoate
SMILESCC(C)(C)COC(=O)c1cc(F)ccc1F
InChIInChI=1S/C12H14F2O2/c1-12(2,3)7-16-11(15)9-6-8(13)4-5-10(9)14/h4-6H,7H2,1-3H3
InChIKeyFMSSMYKYTBRTDG-UHFFFAOYSA-N
XLogP3.17
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.24
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-O-(2,2-dimethylpropyl) 1-O-ethyl 4-fluorobenzene-1,2-dicarboxylate
CID 69124983
2,2-dimethylpropyl 4-fluoro-2-(trifluoromethyl)benzoate
CID 91730603
propyl 2,5-difluorobenzoate
CID 43416946
2-methylpropyl 2,5-difluorobenzoate
CID 74788614
5-(2,5-difluorobenzoyl)oxypentyl 2,5-difluorobenzoate
CID 91716914
heptadecyl 2,5-difluorobenzoate
CID 91723296
4-methylpentyl 2,5-difluorobenzoate
CID 91716954
2,2,2-trifluoroethyl 2,4-difluorobenzoate
CID 22149746
2-O-(3,5-difluorophenyl) 1-O-(2,2-dimethylpropyl) benzene-1,2-dicarboxylate
CID 6423600
1-O-(2,2-dimethylpropyl) 2-O-ethyl 4-chlorobenzene-1,2-dicarboxylate
CID 23502380
1-(2,5-difluorophenyl)-2-hydroxy-3,3-dimethylbutan-1-one
CID 103456132
2-(4-aminophenoxy)ethyl 2,5-difluorobenzoate
CID 84816964

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropyl 2,5-difluorobenzoate?
The IUPAC name of 2,2-dimethylpropyl 2,5-difluorobenzoate (CID 91716897) is 2,2-dimethylpropyl 2,5-difluorobenzoate.
What is the SMILES notation for 2,2-dimethylpropyl 2,5-difluorobenzoate?
The canonical SMILES for 2,2-dimethylpropyl 2,5-difluorobenzoate is CC(C)(C)COC(=O)c1cc(F)ccc1F.
What is the InChIKey of 2,2-dimethylpropyl 2,5-difluorobenzoate?
The InChIKey is FMSSMYKYTBRTDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2O2/c1-12(2,3)7-16-11(15)9-6-8(13)4-5-10(9)14/h4-6H,7H2,1-3H3.
What are the key properties of 2,2-dimethylpropyl 2,5-difluorobenzoate?
2,2-dimethylpropyl 2,5-difluorobenzoate has a molecular weight of 228.24 g/mol, XLogP of 3.17, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropyl 2,5-difluorobenzoate is sourced from PubChem (CID 91716897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).