1-[4-[4-(trifluoromethyl)piperidin-1-yl]butyl]benzotriazole

C16H21F3N4 — CID 174721135

IUPAC1-[4-[4-(trifluoromethyl)piperidin-1-yl]butyl]benzotriazole
SMILESFC(F)(F)C1CCN(CCCCn2nnc3ccccc32)CC1
InChIInChI=1S/C16H21F3N4/c17-16(18,19)13-7-11-22(12-8-13)9-3-4-10-23-15-6-2-1-5-14(15)20-21-23/h1-2,5-6,13H,3-4,7-12H2
InChIKeyQVFRKVJTMYHYFT-UHFFFAOYSA-N
MW326.37 g/mol
LogP3.49
Rot. Bonds5

About 1-[4-[4-(trifluoromethyl)piperidin-1-yl]butyl]benzotriazole

1-[4-[4-(trifluoromethyl)piperidin-1-yl]butyl]benzotriazole (PubChem CID 174721135) has the molecular formula C16H21F3N4 and a molecular weight of 326.37 g/mol. Its IUPAC name is 1-[4-[4-(trifluoromethyl)piperidin-1-yl]butyl]benzotriazole.

Molecular Properties

Compound Name1-[4-[4-(trifluoromethyl)piperidin-1-yl]butyl]benzotriazole
PubChem CID174721135
Molecular FormulaC16H21F3N4
Molecular Weight326.37 g/mol
Exact Mass326.17
IUPAC Name1-[4-[4-(trifluoromethyl)piperidin-1-yl]butyl]benzotriazole
SMILESFC(F)(F)C1CCN(CCCCn2nnc3ccccc32)CC1
InChIInChI=1S/C16H21F3N4/c17-16(18,19)13-7-11-22(12-8-13)9-3-4-10-23-15-6-2-1-5-14(15)20-21-23/h1-2,5-6,13H,3-4,7-12H2
InChIKeyQVFRKVJTMYHYFT-UHFFFAOYSA-N
XLogP3.49
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.37
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(trifluoromethyl)piperidin-1-yl]butyl]benzotriazole?
The IUPAC name of 1-[4-[4-(trifluoromethyl)piperidin-1-yl]butyl]benzotriazole (CID 174721135) is 1-[4-[4-(trifluoromethyl)piperidin-1-yl]butyl]benzotriazole.
What is the SMILES notation for 1-[4-[4-(trifluoromethyl)piperidin-1-yl]butyl]benzotriazole?
The canonical SMILES for 1-[4-[4-(trifluoromethyl)piperidin-1-yl]butyl]benzotriazole is FC(F)(F)C1CCN(CCCCn2nnc3ccccc32)CC1.
What is the InChIKey of 1-[4-[4-(trifluoromethyl)piperidin-1-yl]butyl]benzotriazole?
The InChIKey is QVFRKVJTMYHYFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F3N4/c17-16(18,19)13-7-11-22(12-8-13)9-3-4-10-23-15-6-2-1-5-14(15)20-21-23/h1-2,5-6,13H,3-4,7-12H2.
What are the key properties of 1-[4-[4-(trifluoromethyl)piperidin-1-yl]butyl]benzotriazole?
1-[4-[4-(trifluoromethyl)piperidin-1-yl]butyl]benzotriazole has a molecular weight of 326.37 g/mol, XLogP of 3.49, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(trifluoromethyl)piperidin-1-yl]butyl]benzotriazole is sourced from PubChem (CID 174721135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).