3-cyclohexyl-1-[3-(difluoromethyl)azetidin-1-yl]propan-1-one

C13H21F2NO — CID 122272124

IUPAC3-cyclohexyl-1-[3-(difluoromethyl)azetidin-1-yl]propan-1-one
SMILESO=C(CCC1CCCCC1)N1CC(C(F)F)C1
InChIInChI=1S/C13H21F2NO/c14-13(15)11-8-16(9-11)12(17)7-6-10-4-2-1-3-5-10/h10-11,13H,1-9H2
InChIKeyKNNIWRLCPYSSLK-UHFFFAOYSA-N
MW245.31 g/mol
LogP3.07
Rot. Bonds4

About 3-cyclohexyl-1-[3-(difluoromethyl)azetidin-1-yl]propan-1-one

3-cyclohexyl-1-[3-(difluoromethyl)azetidin-1-yl]propan-1-one (PubChem CID 122272124) has the molecular formula C13H21F2NO and a molecular weight of 245.31 g/mol. Its IUPAC name is 3-cyclohexyl-1-[3-(difluoromethyl)azetidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-cyclohexyl-1-[3-(difluoromethyl)azetidin-1-yl]propan-1-one
PubChem CID122272124
Molecular FormulaC13H21F2NO
Molecular Weight245.31 g/mol
Exact Mass245.16
IUPAC Name3-cyclohexyl-1-[3-(difluoromethyl)azetidin-1-yl]propan-1-one
SMILESO=C(CCC1CCCCC1)N1CC(C(F)F)C1
InChIInChI=1S/C13H21F2NO/c14-13(15)11-8-16(9-11)12(17)7-6-10-4-2-1-3-5-10/h10-11,13H,1-9H2
InChIKeyKNNIWRLCPYSSLK-UHFFFAOYSA-N
XLogP3.07
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.31
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-1-[3-(difluoromethyl)azetidin-1-yl]propan-1-one?
The IUPAC name of 3-cyclohexyl-1-[3-(difluoromethyl)azetidin-1-yl]propan-1-one (CID 122272124) is 3-cyclohexyl-1-[3-(difluoromethyl)azetidin-1-yl]propan-1-one.
What is the SMILES notation for 3-cyclohexyl-1-[3-(difluoromethyl)azetidin-1-yl]propan-1-one?
The canonical SMILES for 3-cyclohexyl-1-[3-(difluoromethyl)azetidin-1-yl]propan-1-one is O=C(CCC1CCCCC1)N1CC(C(F)F)C1.
What is the InChIKey of 3-cyclohexyl-1-[3-(difluoromethyl)azetidin-1-yl]propan-1-one?
The InChIKey is KNNIWRLCPYSSLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F2NO/c14-13(15)11-8-16(9-11)12(17)7-6-10-4-2-1-3-5-10/h10-11,13H,1-9H2.
What are the key properties of 3-cyclohexyl-1-[3-(difluoromethyl)azetidin-1-yl]propan-1-one?
3-cyclohexyl-1-[3-(difluoromethyl)azetidin-1-yl]propan-1-one has a molecular weight of 245.31 g/mol, XLogP of 3.07, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-1-[3-(difluoromethyl)azetidin-1-yl]propan-1-one is sourced from PubChem (CID 122272124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).