2,2,2-trifluoro-1-[4-(1H-isochromen-1-yl)piperidin-1-yl]ethanone

C16H16F3NO2 — CID 154449211

IUPAC2,2,2-trifluoro-1-[4-(1H-isochromen-1-yl)piperidin-1-yl]ethanone
SMILESO=C(N1CCC(C2OC=Cc3ccccc32)CC1)C(F)(F)F
InChIInChI=1S/C16H16F3NO2/c17-16(18,19)15(21)20-8-5-12(6-9-20)14-13-4-2-1-3-11(13)7-10-22-14/h1-4,7,10,12,14H,5-6,8-9H2
InChIKeyPPNKZDDKXIMXFV-UHFFFAOYSA-N
MW311.30 g/mol
LogP3.53
Rot. Bonds1

About 2,2,2-trifluoro-1-[4-(1H-isochromen-1-yl)piperidin-1-yl]ethanone

2,2,2-trifluoro-1-[4-(1H-isochromen-1-yl)piperidin-1-yl]ethanone (PubChem CID 154449211) has the molecular formula C16H16F3NO2 and a molecular weight of 311.30 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[4-(1H-isochromen-1-yl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[4-(1H-isochromen-1-yl)piperidin-1-yl]ethanone
PubChem CID154449211
Molecular FormulaC16H16F3NO2
Molecular Weight311.30 g/mol
Exact Mass311.11
IUPAC Name2,2,2-trifluoro-1-[4-(1H-isochromen-1-yl)piperidin-1-yl]ethanone
SMILESO=C(N1CCC(C2OC=Cc3ccccc32)CC1)C(F)(F)F
InChIInChI=1S/C16H16F3NO2/c17-16(18,19)15(21)20-8-5-12(6-9-20)14-13-4-2-1-3-11(13)7-10-22-14/h1-4,7,10,12,14H,5-6,8-9H2
InChIKeyPPNKZDDKXIMXFV-UHFFFAOYSA-N
XLogP3.53
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.30
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-[4-(1H-isochromen-1-yl)piperidin-1-yl]ethanone?
The IUPAC name of 2,2,2-trifluoro-1-[4-(1H-isochromen-1-yl)piperidin-1-yl]ethanone (CID 154449211) is 2,2,2-trifluoro-1-[4-(1H-isochromen-1-yl)piperidin-1-yl]ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-[4-(1H-isochromen-1-yl)piperidin-1-yl]ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-[4-(1H-isochromen-1-yl)piperidin-1-yl]ethanone is O=C(N1CCC(C2OC=Cc3ccccc32)CC1)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-1-[4-(1H-isochromen-1-yl)piperidin-1-yl]ethanone?
The InChIKey is PPNKZDDKXIMXFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3NO2/c17-16(18,19)15(21)20-8-5-12(6-9-20)14-13-4-2-1-3-11(13)7-10-22-14/h1-4,7,10,12,14H,5-6,8-9H2.
What are the key properties of 2,2,2-trifluoro-1-[4-(1H-isochromen-1-yl)piperidin-1-yl]ethanone?
2,2,2-trifluoro-1-[4-(1H-isochromen-1-yl)piperidin-1-yl]ethanone has a molecular weight of 311.30 g/mol, XLogP of 3.53, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-[4-(1H-isochromen-1-yl)piperidin-1-yl]ethanone is sourced from PubChem (CID 154449211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).