1-(3,3-difluorocyclohexyl)-4-piperidin-3-ylbutan-2-one

C15H25F2NO — CID 114225548

IUPAC1-(3,3-difluorocyclohexyl)-4-piperidin-3-ylbutan-2-one
SMILESO=C(CCC1CCCNC1)CC1CCCC(F)(F)C1
InChIInChI=1S/C15H25F2NO/c16-15(17)7-1-3-13(10-15)9-14(19)6-5-12-4-2-8-18-11-12/h12-13,18H,1-11H2
InChIKeyKBRCGIFSANKVSS-UHFFFAOYSA-N
MW273.37 g/mol
LogP3.55
Rot. Bonds5

About 1-(3,3-difluorocyclohexyl)-4-piperidin-3-ylbutan-2-one

1-(3,3-difluorocyclohexyl)-4-piperidin-3-ylbutan-2-one (PubChem CID 114225548) has the molecular formula C15H25F2NO and a molecular weight of 273.37 g/mol. Its IUPAC name is 1-(3,3-difluorocyclohexyl)-4-piperidin-3-ylbutan-2-one.

Molecular Properties

Compound Name1-(3,3-difluorocyclohexyl)-4-piperidin-3-ylbutan-2-one
PubChem CID114225548
Molecular FormulaC15H25F2NO
Molecular Weight273.37 g/mol
Exact Mass273.19
IUPAC Name1-(3,3-difluorocyclohexyl)-4-piperidin-3-ylbutan-2-one
SMILESO=C(CCC1CCCNC1)CC1CCCC(F)(F)C1
InChIInChI=1S/C15H25F2NO/c16-15(17)7-1-3-13(10-15)9-14(19)6-5-12-4-2-8-18-11-12/h12-13,18H,1-11H2
InChIKeyKBRCGIFSANKVSS-UHFFFAOYSA-N
XLogP3.55
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.37
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(3,3-difluorocyclohexyl)-4-piperidin-3-ylbutan-2-one?
The IUPAC name of 1-(3,3-difluorocyclohexyl)-4-piperidin-3-ylbutan-2-one (CID 114225548) is 1-(3,3-difluorocyclohexyl)-4-piperidin-3-ylbutan-2-one.
What is the SMILES notation for 1-(3,3-difluorocyclohexyl)-4-piperidin-3-ylbutan-2-one?
The canonical SMILES for 1-(3,3-difluorocyclohexyl)-4-piperidin-3-ylbutan-2-one is O=C(CCC1CCCNC1)CC1CCCC(F)(F)C1.
What is the InChIKey of 1-(3,3-difluorocyclohexyl)-4-piperidin-3-ylbutan-2-one?
The InChIKey is KBRCGIFSANKVSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25F2NO/c16-15(17)7-1-3-13(10-15)9-14(19)6-5-12-4-2-8-18-11-12/h12-13,18H,1-11H2.
What are the key properties of 1-(3,3-difluorocyclohexyl)-4-piperidin-3-ylbutan-2-one?
1-(3,3-difluorocyclohexyl)-4-piperidin-3-ylbutan-2-one has a molecular weight of 273.37 g/mol, XLogP of 3.55, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-difluorocyclohexyl)-4-piperidin-3-ylbutan-2-one is sourced from PubChem (CID 114225548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).