3-[3-(difluoromethyl)azetidin-1-yl]-4-methylcyclohexan-1-one

C11H17F2NO — CID 165496132

IUPAC3-[3-(difluoromethyl)azetidin-1-yl]-4-methylcyclohexan-1-one
SMILESCC1CCC(=O)CC1N1CC(C(F)F)C1
InChIInChI=1S/C11H17F2NO/c1-7-2-3-9(15)4-10(7)14-5-8(6-14)11(12)13/h7-8,10-11H,2-6H2,1H3
InChIKeyOSUOUEDHFOHDLY-UHFFFAOYSA-N
MW217.26 g/mol
LogP1.94
Rot. Bonds2

About 3-[3-(difluoromethyl)azetidin-1-yl]-4-methylcyclohexan-1-one

3-[3-(difluoromethyl)azetidin-1-yl]-4-methylcyclohexan-1-one (PubChem CID 165496132) has the molecular formula C11H17F2NO and a molecular weight of 217.26 g/mol. Its IUPAC name is 3-[3-(difluoromethyl)azetidin-1-yl]-4-methylcyclohexan-1-one.

Molecular Properties

Compound Name3-[3-(difluoromethyl)azetidin-1-yl]-4-methylcyclohexan-1-one
PubChem CID165496132
Molecular FormulaC11H17F2NO
Molecular Weight217.26 g/mol
Exact Mass217.13
IUPAC Name3-[3-(difluoromethyl)azetidin-1-yl]-4-methylcyclohexan-1-one
SMILESCC1CCC(=O)CC1N1CC(C(F)F)C1
InChIInChI=1S/C11H17F2NO/c1-7-2-3-9(15)4-10(7)14-5-8(6-14)11(12)13/h7-8,10-11H,2-6H2,1H3
InChIKeyOSUOUEDHFOHDLY-UHFFFAOYSA-N
XLogP1.94
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.26
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(difluoromethyl)azetidin-1-yl]-4-methylcyclohexan-1-one?
The IUPAC name of 3-[3-(difluoromethyl)azetidin-1-yl]-4-methylcyclohexan-1-one (CID 165496132) is 3-[3-(difluoromethyl)azetidin-1-yl]-4-methylcyclohexan-1-one.
What is the SMILES notation for 3-[3-(difluoromethyl)azetidin-1-yl]-4-methylcyclohexan-1-one?
The canonical SMILES for 3-[3-(difluoromethyl)azetidin-1-yl]-4-methylcyclohexan-1-one is CC1CCC(=O)CC1N1CC(C(F)F)C1.
What is the InChIKey of 3-[3-(difluoromethyl)azetidin-1-yl]-4-methylcyclohexan-1-one?
The InChIKey is OSUOUEDHFOHDLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F2NO/c1-7-2-3-9(15)4-10(7)14-5-8(6-14)11(12)13/h7-8,10-11H,2-6H2,1H3.
What are the key properties of 3-[3-(difluoromethyl)azetidin-1-yl]-4-methylcyclohexan-1-one?
3-[3-(difluoromethyl)azetidin-1-yl]-4-methylcyclohexan-1-one has a molecular weight of 217.26 g/mol, XLogP of 1.94, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(difluoromethyl)azetidin-1-yl]-4-methylcyclohexan-1-one is sourced from PubChem (CID 165496132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).