N-methyl-1-[1-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]piperidin-4-yl]ethenamine

C15H21F3N2 — CID 139332591

IUPACN-methyl-1-[1-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]piperidin-4-yl]ethenamine
SMILESC=C(NC)C1CCN(C2=CCC(C(F)(F)F)C=C2)CC1
InChIInChI=1S/C15H21F3N2/c1-11(19-2)12-7-9-20(10-8-12)14-5-3-13(4-6-14)15(16,17)18/h3,5-6,12-13,19H,1,4,7-10H2,2H3
InChIKeyNZGZVHOGEJHKRL-UHFFFAOYSA-N
MW286.34 g/mol
LogP3.45
Rot. Bonds3

About N-methyl-1-[1-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]piperidin-4-yl]ethenamine

N-methyl-1-[1-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]piperidin-4-yl]ethenamine (PubChem CID 139332591) has the molecular formula C15H21F3N2 and a molecular weight of 286.34 g/mol. Its IUPAC name is N-methyl-1-[1-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]piperidin-4-yl]ethenamine.

Molecular Properties

Compound NameN-methyl-1-[1-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]piperidin-4-yl]ethenamine
PubChem CID139332591
Molecular FormulaC15H21F3N2
Molecular Weight286.34 g/mol
Exact Mass286.17
IUPAC NameN-methyl-1-[1-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]piperidin-4-yl]ethenamine
SMILESC=C(NC)C1CCN(C2=CCC(C(F)(F)F)C=C2)CC1
InChIInChI=1S/C15H21F3N2/c1-11(19-2)12-7-9-20(10-8-12)14-5-3-13(4-6-14)15(16,17)18/h3,5-6,12-13,19H,1,4,7-10H2,2H3
InChIKeyNZGZVHOGEJHKRL-UHFFFAOYSA-N
XLogP3.45
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.34
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-methyl-1-[1-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]piperidin-4-yl]ethenamine?
The IUPAC name of N-methyl-1-[1-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]piperidin-4-yl]ethenamine (CID 139332591) is N-methyl-1-[1-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]piperidin-4-yl]ethenamine.
What is the SMILES notation for N-methyl-1-[1-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]piperidin-4-yl]ethenamine?
The canonical SMILES for N-methyl-1-[1-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]piperidin-4-yl]ethenamine is C=C(NC)C1CCN(C2=CCC(C(F)(F)F)C=C2)CC1.
What is the InChIKey of N-methyl-1-[1-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]piperidin-4-yl]ethenamine?
The InChIKey is NZGZVHOGEJHKRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F3N2/c1-11(19-2)12-7-9-20(10-8-12)14-5-3-13(4-6-14)15(16,17)18/h3,5-6,12-13,19H,1,4,7-10H2,2H3.
What are the key properties of N-methyl-1-[1-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]piperidin-4-yl]ethenamine?
N-methyl-1-[1-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]piperidin-4-yl]ethenamine has a molecular weight of 286.34 g/mol, XLogP of 3.45, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-[1-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]piperidin-4-yl]ethenamine is sourced from PubChem (CID 139332591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).