1,1,1-trifluoro-6-piperidin-3-ylheptan-4-one

C12H20F3NO — CID 116594452

IUPAC1,1,1-trifluoro-6-piperidin-3-ylheptan-4-one
SMILESCC(CC(=O)CCC(F)(F)F)C1CCCNC1
InChIInChI=1S/C12H20F3NO/c1-9(10-3-2-6-16-8-10)7-11(17)4-5-12(13,14)15/h9-10,16H,2-8H2,1H3
InChIKeyQQNFDHZMINBEPD-UHFFFAOYSA-N
MW251.29 g/mol
LogP2.92
Rot. Bonds5

About 1,1,1-trifluoro-6-piperidin-3-ylheptan-4-one

1,1,1-trifluoro-6-piperidin-3-ylheptan-4-one (PubChem CID 116594452) has the molecular formula C12H20F3NO and a molecular weight of 251.29 g/mol. Its IUPAC name is 1,1,1-trifluoro-6-piperidin-3-ylheptan-4-one.

Molecular Properties

Compound Name1,1,1-trifluoro-6-piperidin-3-ylheptan-4-one
PubChem CID116594452
Molecular FormulaC12H20F3NO
Molecular Weight251.29 g/mol
Exact Mass251.15
IUPAC Name1,1,1-trifluoro-6-piperidin-3-ylheptan-4-one
SMILESCC(CC(=O)CCC(F)(F)F)C1CCCNC1
InChIInChI=1S/C12H20F3NO/c1-9(10-3-2-6-16-8-10)7-11(17)4-5-12(13,14)15/h9-10,16H,2-8H2,1H3
InChIKeyQQNFDHZMINBEPD-UHFFFAOYSA-N
XLogP2.92
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-6-piperidin-3-ylheptan-4-one?
The IUPAC name of 1,1,1-trifluoro-6-piperidin-3-ylheptan-4-one (CID 116594452) is 1,1,1-trifluoro-6-piperidin-3-ylheptan-4-one.
What is the SMILES notation for 1,1,1-trifluoro-6-piperidin-3-ylheptan-4-one?
The canonical SMILES for 1,1,1-trifluoro-6-piperidin-3-ylheptan-4-one is CC(CC(=O)CCC(F)(F)F)C1CCCNC1.
What is the InChIKey of 1,1,1-trifluoro-6-piperidin-3-ylheptan-4-one?
The InChIKey is QQNFDHZMINBEPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F3NO/c1-9(10-3-2-6-16-8-10)7-11(17)4-5-12(13,14)15/h9-10,16H,2-8H2,1H3.
What are the key properties of 1,1,1-trifluoro-6-piperidin-3-ylheptan-4-one?
1,1,1-trifluoro-6-piperidin-3-ylheptan-4-one has a molecular weight of 251.29 g/mol, XLogP of 2.92, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-6-piperidin-3-ylheptan-4-one is sourced from PubChem (CID 116594452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).