3,3-difluorobutan-2-yl cyclohexanecarboxylate

C11H18F2O2 — CID 67967114

IUPAC3,3-difluorobutan-2-yl cyclohexanecarboxylate
SMILESCC(OC(=O)C1CCCCC1)C(C)(F)F
InChIInChI=1S/C11H18F2O2/c1-8(11(2,12)13)15-10(14)9-6-4-3-5-7-9/h8-9H,3-7H2,1-2H3
InChIKeySXWOWJOVGPJPSR-UHFFFAOYSA-N
MW220.26 g/mol
LogP3.15
Rot. Bonds3

About 3,3-difluorobutan-2-yl cyclohexanecarboxylate

3,3-difluorobutan-2-yl cyclohexanecarboxylate (PubChem CID 67967114) has the molecular formula C11H18F2O2 and a molecular weight of 220.26 g/mol. Its IUPAC name is 3,3-difluorobutan-2-yl cyclohexanecarboxylate.

Molecular Properties

Compound Name3,3-difluorobutan-2-yl cyclohexanecarboxylate
PubChem CID67967114
Molecular FormulaC11H18F2O2
Molecular Weight220.26 g/mol
Exact Mass220.13
IUPAC Name3,3-difluorobutan-2-yl cyclohexanecarboxylate
SMILESCC(OC(=O)C1CCCCC1)C(C)(F)F
InChIInChI=1S/C11H18F2O2/c1-8(11(2,12)13)15-10(14)9-6-4-3-5-7-9/h8-9H,3-7H2,1-2H3
InChIKeySXWOWJOVGPJPSR-UHFFFAOYSA-N
XLogP3.15
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.26
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

sodium 3-(cyclohexanecarbonyloxy)-1,1,2,2-tetrafluorobutane-1-sulfonate
CID 87644659
3,3-difluorobutan-2-yl 3-acetyl-6-(cyclohexanecarbonyloxy)-5-methyl-7-oxabicyclo[2.2.1]heptane-2-carboxylate
CID 146557881
tert-butyl cyclododecanecarboxylate
CID 154013086
[(1S)-1-acetyloxyethyl] cyclohexanecarboxylate
CID 70191604
3-(cyclohexanecarbonyloxy)-3-cyclohexyl-2,2-difluoropropanoic acid
CID 164746616
3,3-difluorobutan-2-yl 3-acetyl-6-(cyclobutanecarbonyloxy)-5-methyl-7-oxabicyclo[2.2.1]heptane-2-carboxylate
CID 146557885
(4,4-difluoro-3,3-dimethylpentyl) cyclohexanecarboxylate
CID 118696020
(1-methoxy-3,3-dimethylbutan-2-yl) cyclohexanecarboxylate
CID 67969318
2,4-dimethylhexan-3-yl cyclopentanecarboxylate
CID 70668581
2-alumanyl-2-(cyclohexanecarbonyloxy)-1,1-difluoroethanesulfonic acid
CID 146922093
1-cyanoethyl cyclopentanecarboxylate
CID 83695105
2-[4-(3,3-difluorobutan-2-yloxycarbonyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonic acid
CID 134379849

Frequently Asked Questions

What is the IUPAC name of 3,3-difluorobutan-2-yl cyclohexanecarboxylate?
The IUPAC name of 3,3-difluorobutan-2-yl cyclohexanecarboxylate (CID 67967114) is 3,3-difluorobutan-2-yl cyclohexanecarboxylate.
What is the SMILES notation for 3,3-difluorobutan-2-yl cyclohexanecarboxylate?
The canonical SMILES for 3,3-difluorobutan-2-yl cyclohexanecarboxylate is CC(OC(=O)C1CCCCC1)C(C)(F)F.
What is the InChIKey of 3,3-difluorobutan-2-yl cyclohexanecarboxylate?
The InChIKey is SXWOWJOVGPJPSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F2O2/c1-8(11(2,12)13)15-10(14)9-6-4-3-5-7-9/h8-9H,3-7H2,1-2H3.
What are the key properties of 3,3-difluorobutan-2-yl cyclohexanecarboxylate?
3,3-difluorobutan-2-yl cyclohexanecarboxylate has a molecular weight of 220.26 g/mol, XLogP of 3.15, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluorobutan-2-yl cyclohexanecarboxylate is sourced from PubChem (CID 67967114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).