4,4,4-trifluoro-1-[4-[4-(2-hydroxypropan-2-yl)triazol-1-yl]piperidin-1-yl]butan-1-one

C14H21F3N4O2 — CID 46988218

IUPAC4,4,4-trifluoro-1-[4-[4-(2-hydroxypropan-2-yl)triazol-1-yl]piperidin-1-yl]butan-1-one
SMILESCC(C)(O)c1cn(C2CCN(C(=O)CCC(F)(F)F)CC2)nn1
InChIInChI=1S/C14H21F3N4O2/c1-13(2,23)11-9-21(19-18-11)10-4-7-20(8-5-10)12(22)3-6-14(15,16)17/h9-10,23H,3-8H2,1-2H3
InChIKeyXWOFPKPEKVFXLL-UHFFFAOYSA-N
MW334.34 g/mol
LogP2.01
Rot. Bonds4

About 4,4,4-trifluoro-1-[4-[4-(2-hydroxypropan-2-yl)triazol-1-yl]piperidin-1-yl]butan-1-one

4,4,4-trifluoro-1-[4-[4-(2-hydroxypropan-2-yl)triazol-1-yl]piperidin-1-yl]butan-1-one (PubChem CID 46988218) has the molecular formula C14H21F3N4O2 and a molecular weight of 334.34 g/mol. Its IUPAC name is 4,4,4-trifluoro-1-[4-[4-(2-hydroxypropan-2-yl)triazol-1-yl]piperidin-1-yl]butan-1-one.

Molecular Properties

Compound Name4,4,4-trifluoro-1-[4-[4-(2-hydroxypropan-2-yl)triazol-1-yl]piperidin-1-yl]butan-1-one
PubChem CID46988218
Molecular FormulaC14H21F3N4O2
Molecular Weight334.34 g/mol
Exact Mass334.16
IUPAC Name4,4,4-trifluoro-1-[4-[4-(2-hydroxypropan-2-yl)triazol-1-yl]piperidin-1-yl]butan-1-one
SMILESCC(C)(O)c1cn(C2CCN(C(=O)CCC(F)(F)F)CC2)nn1
InChIInChI=1S/C14H21F3N4O2/c1-13(2,23)11-9-21(19-18-11)10-4-7-20(8-5-10)12(22)3-6-14(15,16)17/h9-10,23H,3-8H2,1-2H3
InChIKeyXWOFPKPEKVFXLL-UHFFFAOYSA-N
XLogP2.01
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.34
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-1-[4-[4-(2-hydroxypropan-2-yl)triazol-1-yl]piperidin-1-yl]butan-1-one?
The IUPAC name of 4,4,4-trifluoro-1-[4-[4-(2-hydroxypropan-2-yl)triazol-1-yl]piperidin-1-yl]butan-1-one (CID 46988218) is 4,4,4-trifluoro-1-[4-[4-(2-hydroxypropan-2-yl)triazol-1-yl]piperidin-1-yl]butan-1-one.
What is the SMILES notation for 4,4,4-trifluoro-1-[4-[4-(2-hydroxypropan-2-yl)triazol-1-yl]piperidin-1-yl]butan-1-one?
The canonical SMILES for 4,4,4-trifluoro-1-[4-[4-(2-hydroxypropan-2-yl)triazol-1-yl]piperidin-1-yl]butan-1-one is CC(C)(O)c1cn(C2CCN(C(=O)CCC(F)(F)F)CC2)nn1.
What is the InChIKey of 4,4,4-trifluoro-1-[4-[4-(2-hydroxypropan-2-yl)triazol-1-yl]piperidin-1-yl]butan-1-one?
The InChIKey is XWOFPKPEKVFXLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21F3N4O2/c1-13(2,23)11-9-21(19-18-11)10-4-7-20(8-5-10)12(22)3-6-14(15,16)17/h9-10,23H,3-8H2,1-2H3.
What are the key properties of 4,4,4-trifluoro-1-[4-[4-(2-hydroxypropan-2-yl)triazol-1-yl]piperidin-1-yl]butan-1-one?
4,4,4-trifluoro-1-[4-[4-(2-hydroxypropan-2-yl)triazol-1-yl]piperidin-1-yl]butan-1-one has a molecular weight of 334.34 g/mol, XLogP of 2.01, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-1-[4-[4-(2-hydroxypropan-2-yl)triazol-1-yl]piperidin-1-yl]butan-1-one is sourced from PubChem (CID 46988218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).