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

C14H16F4N2O — CID 137499994

IUPAC4,4,4-trifluoro-1-[4-(3-fluoro-4-pyridinyl)piperidin-1-yl]butan-1-one
SMILESO=C(CCC(F)(F)F)N1CCC(c2ccncc2F)CC1
InChIInChI=1S/C14H16F4N2O/c15-12-9-19-6-2-11(12)10-3-7-20(8-4-10)13(21)1-5-14(16,17)18/h2,6,9-10H,1,3-5,7-8H2
InChIKeyYZRTWKIFHNPKDK-UHFFFAOYSA-N
MW304.29 g/mol
LogP3.27
Rot. Bonds3

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

4,4,4-trifluoro-1-[4-(3-fluoro-4-pyridinyl)piperidin-1-yl]butan-1-one (PubChem CID 137499994) has the molecular formula C14H16F4N2O and a molecular weight of 304.29 g/mol. Its IUPAC name is 4,4,4-trifluoro-1-[4-(3-fluoro-4-pyridinyl)piperidin-1-yl]butan-1-one.

Molecular Properties

Compound Name4,4,4-trifluoro-1-[4-(3-fluoro-4-pyridinyl)piperidin-1-yl]butan-1-one
PubChem CID137499994
Molecular FormulaC14H16F4N2O
Molecular Weight304.29 g/mol
Exact Mass304.12
IUPAC Name4,4,4-trifluoro-1-[4-(3-fluoro-4-pyridinyl)piperidin-1-yl]butan-1-one
SMILESO=C(CCC(F)(F)F)N1CCC(c2ccncc2F)CC1
InChIInChI=1S/C14H16F4N2O/c15-12-9-19-6-2-11(12)10-3-7-20(8-4-10)13(21)1-5-14(16,17)18/h2,6,9-10H,1,3-5,7-8H2
InChIKeyYZRTWKIFHNPKDK-UHFFFAOYSA-N
XLogP3.27
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.29
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-1-[4-(3-fluoro-4-pyridinyl)piperidin-1-yl]butan-1-one?
The IUPAC name of 4,4,4-trifluoro-1-[4-(3-fluoro-4-pyridinyl)piperidin-1-yl]butan-1-one (CID 137499994) is 4,4,4-trifluoro-1-[4-(3-fluoro-4-pyridinyl)piperidin-1-yl]butan-1-one.
What is the SMILES notation for 4,4,4-trifluoro-1-[4-(3-fluoro-4-pyridinyl)piperidin-1-yl]butan-1-one?
The canonical SMILES for 4,4,4-trifluoro-1-[4-(3-fluoro-4-pyridinyl)piperidin-1-yl]butan-1-one is O=C(CCC(F)(F)F)N1CCC(c2ccncc2F)CC1.
What is the InChIKey of 4,4,4-trifluoro-1-[4-(3-fluoro-4-pyridinyl)piperidin-1-yl]butan-1-one?
The InChIKey is YZRTWKIFHNPKDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F4N2O/c15-12-9-19-6-2-11(12)10-3-7-20(8-4-10)13(21)1-5-14(16,17)18/h2,6,9-10H,1,3-5,7-8H2.
What are the key properties of 4,4,4-trifluoro-1-[4-(3-fluoro-4-pyridinyl)piperidin-1-yl]butan-1-one?
4,4,4-trifluoro-1-[4-(3-fluoro-4-pyridinyl)piperidin-1-yl]butan-1-one has a molecular weight of 304.29 g/mol, XLogP of 3.27, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-1-[4-(3-fluoro-4-pyridinyl)piperidin-1-yl]butan-1-one is sourced from PubChem (CID 137499994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).