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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Related Compounds

CID 144950941
CID 144950941
CID 156543765
CID 156543765
CID 176984458
CID 176984458
CID 176984654
CID 176984654
CID 144045784
CID 144045784
CID 130216637
CID 130216637

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).