6-(4-methylpiperidin-1-yl)-3-(trifluoromethyl)cyclohepta-1,3,5-triene-1-carbonitrile

C15H17F3N2 — CID 143291059

IUPAC6-(4-methylpiperidin-1-yl)-3-(trifluoromethyl)cyclohepta-1,3,5-triene-1-carbonitrile
SMILESCC1CCN(C2=CC=C(C(F)(F)F)C=C(C#N)C2)CC1
InChIInChI=1S/C15H17F3N2/c1-11-4-6-20(7-5-11)14-3-2-13(15(16,17)18)8-12(9-14)10-19/h2-3,8,11H,4-7,9H2,1H3
InChIKeyMGTXJVVKDFOWKM-UHFFFAOYSA-N
MW282.31 g/mol
LogP3.94
Rot. Bonds1

About 6-(4-methylpiperidin-1-yl)-3-(trifluoromethyl)cyclohepta-1,3,5-triene-1-carbonitrile

6-(4-methylpiperidin-1-yl)-3-(trifluoromethyl)cyclohepta-1,3,5-triene-1-carbonitrile (PubChem CID 143291059) has the molecular formula C15H17F3N2 and a molecular weight of 282.31 g/mol. Its IUPAC name is 6-(4-methylpiperidin-1-yl)-3-(trifluoromethyl)cyclohepta-1,3,5-triene-1-carbonitrile.

Molecular Properties

Compound Name6-(4-methylpiperidin-1-yl)-3-(trifluoromethyl)cyclohepta-1,3,5-triene-1-carbonitrile
PubChem CID143291059
Molecular FormulaC15H17F3N2
Molecular Weight282.31 g/mol
Exact Mass282.13
IUPAC Name6-(4-methylpiperidin-1-yl)-3-(trifluoromethyl)cyclohepta-1,3,5-triene-1-carbonitrile
SMILESCC1CCN(C2=CC=C(C(F)(F)F)C=C(C#N)C2)CC1
InChIInChI=1S/C15H17F3N2/c1-11-4-6-20(7-5-11)14-3-2-13(15(16,17)18)8-12(9-14)10-19/h2-3,8,11H,4-7,9H2,1H3
InChIKeyMGTXJVVKDFOWKM-UHFFFAOYSA-N
XLogP3.94
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.31
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-(4-methylpiperidin-1-yl)-3-(trifluoromethyl)cyclohepta-1,3,5-triene-1-carbonitrile?
The IUPAC name of 6-(4-methylpiperidin-1-yl)-3-(trifluoromethyl)cyclohepta-1,3,5-triene-1-carbonitrile (CID 143291059) is 6-(4-methylpiperidin-1-yl)-3-(trifluoromethyl)cyclohepta-1,3,5-triene-1-carbonitrile.
What is the SMILES notation for 6-(4-methylpiperidin-1-yl)-3-(trifluoromethyl)cyclohepta-1,3,5-triene-1-carbonitrile?
The canonical SMILES for 6-(4-methylpiperidin-1-yl)-3-(trifluoromethyl)cyclohepta-1,3,5-triene-1-carbonitrile is CC1CCN(C2=CC=C(C(F)(F)F)C=C(C#N)C2)CC1.
What is the InChIKey of 6-(4-methylpiperidin-1-yl)-3-(trifluoromethyl)cyclohepta-1,3,5-triene-1-carbonitrile?
The InChIKey is MGTXJVVKDFOWKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F3N2/c1-11-4-6-20(7-5-11)14-3-2-13(15(16,17)18)8-12(9-14)10-19/h2-3,8,11H,4-7,9H2,1H3.
What are the key properties of 6-(4-methylpiperidin-1-yl)-3-(trifluoromethyl)cyclohepta-1,3,5-triene-1-carbonitrile?
6-(4-methylpiperidin-1-yl)-3-(trifluoromethyl)cyclohepta-1,3,5-triene-1-carbonitrile has a molecular weight of 282.31 g/mol, XLogP of 3.94, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-methylpiperidin-1-yl)-3-(trifluoromethyl)cyclohepta-1,3,5-triene-1-carbonitrile is sourced from PubChem (CID 143291059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).