3,4,4-trifluoro-1-[4-(5-fluoro-3-pyridinyl)piperidin-1-yl]butan-1-one

C14H16F4N2O — CID 175506135

IUPAC3,4,4-trifluoro-1-[4-(5-fluoro-3-pyridinyl)piperidin-1-yl]butan-1-one
SMILESO=C(CC(F)C(F)F)N1CCC(c2cncc(F)c2)CC1
InChIInChI=1S/C14H16F4N2O/c15-11-5-10(7-19-8-11)9-1-3-20(4-2-9)13(21)6-12(16)14(17)18/h5,7-9,12,14H,1-4,6H2
InChIKeyJSCUASVMDSUBHQ-UHFFFAOYSA-N
MW304.29 g/mol
LogP2.92
Rot. Bonds4

About 3,4,4-trifluoro-1-[4-(5-fluoro-3-pyridinyl)piperidin-1-yl]butan-1-one

3,4,4-trifluoro-1-[4-(5-fluoro-3-pyridinyl)piperidin-1-yl]butan-1-one (PubChem CID 175506135) has the molecular formula C14H16F4N2O and a molecular weight of 304.29 g/mol. Its IUPAC name is 3,4,4-trifluoro-1-[4-(5-fluoro-3-pyridinyl)piperidin-1-yl]butan-1-one.

Molecular Properties

Compound Name3,4,4-trifluoro-1-[4-(5-fluoro-3-pyridinyl)piperidin-1-yl]butan-1-one
PubChem CID175506135
Molecular FormulaC14H16F4N2O
Molecular Weight304.29 g/mol
Exact Mass304.12
IUPAC Name3,4,4-trifluoro-1-[4-(5-fluoro-3-pyridinyl)piperidin-1-yl]butan-1-one
SMILESO=C(CC(F)C(F)F)N1CCC(c2cncc(F)c2)CC1
InChIInChI=1S/C14H16F4N2O/c15-11-5-10(7-19-8-11)9-1-3-20(4-2-9)13(21)6-12(16)14(17)18/h5,7-9,12,14H,1-4,6H2
InChIKeyJSCUASVMDSUBHQ-UHFFFAOYSA-N
XLogP2.92
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.29
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,4,4-trifluoro-1-[4-(5-fluoro-3-pyridinyl)piperidin-1-yl]butan-1-one?
The IUPAC name of 3,4,4-trifluoro-1-[4-(5-fluoro-3-pyridinyl)piperidin-1-yl]butan-1-one (CID 175506135) is 3,4,4-trifluoro-1-[4-(5-fluoro-3-pyridinyl)piperidin-1-yl]butan-1-one.
What is the SMILES notation for 3,4,4-trifluoro-1-[4-(5-fluoro-3-pyridinyl)piperidin-1-yl]butan-1-one?
The canonical SMILES for 3,4,4-trifluoro-1-[4-(5-fluoro-3-pyridinyl)piperidin-1-yl]butan-1-one is O=C(CC(F)C(F)F)N1CCC(c2cncc(F)c2)CC1.
What is the InChIKey of 3,4,4-trifluoro-1-[4-(5-fluoro-3-pyridinyl)piperidin-1-yl]butan-1-one?
The InChIKey is JSCUASVMDSUBHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F4N2O/c15-11-5-10(7-19-8-11)9-1-3-20(4-2-9)13(21)6-12(16)14(17)18/h5,7-9,12,14H,1-4,6H2.
What are the key properties of 3,4,4-trifluoro-1-[4-(5-fluoro-3-pyridinyl)piperidin-1-yl]butan-1-one?
3,4,4-trifluoro-1-[4-(5-fluoro-3-pyridinyl)piperidin-1-yl]butan-1-one has a molecular weight of 304.29 g/mol, XLogP of 2.92, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,4-trifluoro-1-[4-(5-fluoro-3-pyridinyl)piperidin-1-yl]butan-1-one is sourced from PubChem (CID 175506135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).