cyclobutyl 3,4-difluorobenzoate

C11H10F2O2 — CID 174934695

IUPACcyclobutyl 3,4-difluorobenzoate
SMILESO=C(OC1CCC1)c1ccc(F)c(F)c1
InChIInChI=1S/C11H10F2O2/c12-9-5-4-7(6-10(9)13)11(14)15-8-2-1-3-8/h4-6,8H,1-3H2
InChIKeyVHMHYXGQYXGRAX-UHFFFAOYSA-N
MW212.19 g/mol
LogP2.67
Rot. Bonds2

About cyclobutyl 3,4-difluorobenzoate

cyclobutyl 3,4-difluorobenzoate (PubChem CID 174934695) has the molecular formula C11H10F2O2 and a molecular weight of 212.19 g/mol. Its IUPAC name is cyclobutyl 3,4-difluorobenzoate.

Molecular Properties

Compound Namecyclobutyl 3,4-difluorobenzoate
PubChem CID174934695
Molecular FormulaC11H10F2O2
Molecular Weight212.19 g/mol
Exact Mass212.06
IUPAC Namecyclobutyl 3,4-difluorobenzoate
SMILESO=C(OC1CCC1)c1ccc(F)c(F)c1
InChIInChI=1S/C11H10F2O2/c12-9-5-4-7(6-10(9)13)11(14)15-8-2-1-3-8/h4-6,8H,1-3H2
InChIKeyVHMHYXGQYXGRAX-UHFFFAOYSA-N
XLogP2.67
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.19
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

cyclopentyl 3-amino-4-fluorobenzoate
CID 61279217
cyclobutyl 3-chlorosulfonyl-4-fluorobenzoate
CID 65373953
cyclohexyl 4-fluoro-3-(trifluoromethyl)benzoate
CID 63839194
cyclopentyl 4-fluorobenzoate
CID 579482
3,4-difluorobenzenecarboperoxoic acid
CID 171800921
cycloheptyl 4-fluoro-3-nitrobenzoate
CID 60659718
cycloheptyl 3-fluoro-4-nitrobenzoate
CID 63118950
cyclohexyl 4-fluoro-3-nitrobenzoate
CID 60659804
cyclobutyl 3-(1,3-dioxoisoindol-2-yl)-4-fluorobenzoate
CID 174738917
cyclopropyl 4-fluorobenzoate
CID 126986458
cyclohexyl 3-(dimethylsulfamoyl)-4-fluorobenzoate
CID 52651787
cyclohexyl 4-fluoro-3-piperidin-1-ylsulfonylbenzoate
CID 55335058

Frequently Asked Questions

What is the IUPAC name of cyclobutyl 3,4-difluorobenzoate?
The IUPAC name of cyclobutyl 3,4-difluorobenzoate (CID 174934695) is cyclobutyl 3,4-difluorobenzoate.
What is the SMILES notation for cyclobutyl 3,4-difluorobenzoate?
The canonical SMILES for cyclobutyl 3,4-difluorobenzoate is O=C(OC1CCC1)c1ccc(F)c(F)c1.
What is the InChIKey of cyclobutyl 3,4-difluorobenzoate?
The InChIKey is VHMHYXGQYXGRAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F2O2/c12-9-5-4-7(6-10(9)13)11(14)15-8-2-1-3-8/h4-6,8H,1-3H2.
What are the key properties of cyclobutyl 3,4-difluorobenzoate?
cyclobutyl 3,4-difluorobenzoate has a molecular weight of 212.19 g/mol, XLogP of 2.67, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cyclobutyl 3,4-difluorobenzoate is sourced from PubChem (CID 174934695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).