1-[4-[5-(trifluoromethyl)benzotriazol-1-yl]piperidin-1-yl]propan-2-one

C15H17F3N4O — CID 3229083

IUPAC1-[4-[5-(trifluoromethyl)benzotriazol-1-yl]piperidin-1-yl]propan-2-one
SMILESCC(=O)CN1CCC(n2nnc3cc(C(F)(F)F)ccc32)CC1
InChIInChI=1S/C15H17F3N4O/c1-10(23)9-21-6-4-12(5-7-21)22-14-3-2-11(15(16,17)18)8-13(14)19-20-22/h2-3,8,12H,4-7,9H2,1H3
InChIKeyPBWMHBCZNATNQU-UHFFFAOYSA-N
MW326.32 g/mol
LogP2.68
Rot. Bonds3

About 1-[4-[5-(trifluoromethyl)benzotriazol-1-yl]piperidin-1-yl]propan-2-one

1-[4-[5-(trifluoromethyl)benzotriazol-1-yl]piperidin-1-yl]propan-2-one (PubChem CID 3229083) has the molecular formula C15H17F3N4O and a molecular weight of 326.32 g/mol. Its IUPAC name is 1-[4-[5-(trifluoromethyl)benzotriazol-1-yl]piperidin-1-yl]propan-2-one.

Molecular Properties

Compound Name1-[4-[5-(trifluoromethyl)benzotriazol-1-yl]piperidin-1-yl]propan-2-one
PubChem CID3229083
Molecular FormulaC15H17F3N4O
Molecular Weight326.32 g/mol
Exact Mass326.14
IUPAC Name1-[4-[5-(trifluoromethyl)benzotriazol-1-yl]piperidin-1-yl]propan-2-one
SMILESCC(=O)CN1CCC(n2nnc3cc(C(F)(F)F)ccc32)CC1
InChIInChI=1S/C15H17F3N4O/c1-10(23)9-21-6-4-12(5-7-21)22-14-3-2-11(15(16,17)18)8-13(14)19-20-22/h2-3,8,12H,4-7,9H2,1H3
InChIKeyPBWMHBCZNATNQU-UHFFFAOYSA-N
XLogP2.68
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.32
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-(trifluoromethyl)benzotriazol-1-yl]piperidin-1-yl]propan-2-one?
The IUPAC name of 1-[4-[5-(trifluoromethyl)benzotriazol-1-yl]piperidin-1-yl]propan-2-one (CID 3229083) is 1-[4-[5-(trifluoromethyl)benzotriazol-1-yl]piperidin-1-yl]propan-2-one.
What is the SMILES notation for 1-[4-[5-(trifluoromethyl)benzotriazol-1-yl]piperidin-1-yl]propan-2-one?
The canonical SMILES for 1-[4-[5-(trifluoromethyl)benzotriazol-1-yl]piperidin-1-yl]propan-2-one is CC(=O)CN1CCC(n2nnc3cc(C(F)(F)F)ccc32)CC1.
What is the InChIKey of 1-[4-[5-(trifluoromethyl)benzotriazol-1-yl]piperidin-1-yl]propan-2-one?
The InChIKey is PBWMHBCZNATNQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F3N4O/c1-10(23)9-21-6-4-12(5-7-21)22-14-3-2-11(15(16,17)18)8-13(14)19-20-22/h2-3,8,12H,4-7,9H2,1H3.
What are the key properties of 1-[4-[5-(trifluoromethyl)benzotriazol-1-yl]piperidin-1-yl]propan-2-one?
1-[4-[5-(trifluoromethyl)benzotriazol-1-yl]piperidin-1-yl]propan-2-one has a molecular weight of 326.32 g/mol, XLogP of 2.68, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-(trifluoromethyl)benzotriazol-1-yl]piperidin-1-yl]propan-2-one is sourced from PubChem (CID 3229083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).