1-[3-methyl-2-(prop-2-enylideneamino)cyclohepta-1,3,6-trien-1-yl]-5-(trifluoromethyl)piperidin-3-amine

C17H22F3N3 — CID 129276976

IUPAC1-[3-methyl-2-(prop-2-enylideneamino)cyclohepta-1,3,6-trien-1-yl]-5-(trifluoromethyl)piperidin-3-amine
SMILESC=C/C=N/C1=C(N2CC(N)CC(C(F)(F)F)C2)C=CCC=C1C
InChIInChI=1S/C17H22F3N3/c1-3-8-22-16-12(2)6-4-5-7-15(16)23-10-13(17(18,19)20)9-14(21)11-23/h3,5-8,13-14H,1,4,9-11,21H2,2H3/b22-8+
InChIKeyCTGLTOLXBUZRMD-GZIVZEMBSA-N
MW325.38 g/mol
LogP3.57
Rot. Bonds3

About 1-[3-methyl-2-(prop-2-enylideneamino)cyclohepta-1,3,6-trien-1-yl]-5-(trifluoromethyl)piperidin-3-amine

1-[3-methyl-2-(prop-2-enylideneamino)cyclohepta-1,3,6-trien-1-yl]-5-(trifluoromethyl)piperidin-3-amine (PubChem CID 129276976) has the molecular formula C17H22F3N3 and a molecular weight of 325.38 g/mol. Its IUPAC name is 1-[3-methyl-2-(prop-2-enylideneamino)cyclohepta-1,3,6-trien-1-yl]-5-(trifluoromethyl)piperidin-3-amine.

Molecular Properties

Compound Name1-[3-methyl-2-(prop-2-enylideneamino)cyclohepta-1,3,6-trien-1-yl]-5-(trifluoromethyl)piperidin-3-amine
PubChem CID129276976
Molecular FormulaC17H22F3N3
Molecular Weight325.38 g/mol
Exact Mass325.18
IUPAC Name1-[3-methyl-2-(prop-2-enylideneamino)cyclohepta-1,3,6-trien-1-yl]-5-(trifluoromethyl)piperidin-3-amine
SMILESC=C/C=N/C1=C(N2CC(N)CC(C(F)(F)F)C2)C=CCC=C1C
InChIInChI=1S/C17H22F3N3/c1-3-8-22-16-12(2)6-4-5-7-15(16)23-10-13(17(18,19)20)9-14(21)11-23/h3,5-8,13-14H,1,4,9-11,21H2,2H3/b22-8+
InChIKeyCTGLTOLXBUZRMD-GZIVZEMBSA-N
XLogP3.57
TPSA41.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.38
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-methyl-2-(prop-2-enylideneamino)cyclohepta-1,3,6-trien-1-yl]-5-(trifluoromethyl)piperidin-3-amine?
The IUPAC name of 1-[3-methyl-2-(prop-2-enylideneamino)cyclohepta-1,3,6-trien-1-yl]-5-(trifluoromethyl)piperidin-3-amine (CID 129276976) is 1-[3-methyl-2-(prop-2-enylideneamino)cyclohepta-1,3,6-trien-1-yl]-5-(trifluoromethyl)piperidin-3-amine.
What is the SMILES notation for 1-[3-methyl-2-(prop-2-enylideneamino)cyclohepta-1,3,6-trien-1-yl]-5-(trifluoromethyl)piperidin-3-amine?
The canonical SMILES for 1-[3-methyl-2-(prop-2-enylideneamino)cyclohepta-1,3,6-trien-1-yl]-5-(trifluoromethyl)piperidin-3-amine is C=C/C=N/C1=C(N2CC(N)CC(C(F)(F)F)C2)C=CCC=C1C.
What is the InChIKey of 1-[3-methyl-2-(prop-2-enylideneamino)cyclohepta-1,3,6-trien-1-yl]-5-(trifluoromethyl)piperidin-3-amine?
The InChIKey is CTGLTOLXBUZRMD-GZIVZEMBSA-N. The full InChI is InChI=1S/C17H22F3N3/c1-3-8-22-16-12(2)6-4-5-7-15(16)23-10-13(17(18,19)20)9-14(21)11-23/h3,5-8,13-14H,1,4,9-11,21H2,2H3/b22-8+.
What are the key properties of 1-[3-methyl-2-(prop-2-enylideneamino)cyclohepta-1,3,6-trien-1-yl]-5-(trifluoromethyl)piperidin-3-amine?
1-[3-methyl-2-(prop-2-enylideneamino)cyclohepta-1,3,6-trien-1-yl]-5-(trifluoromethyl)piperidin-3-amine has a molecular weight of 325.38 g/mol, XLogP of 3.57, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-methyl-2-(prop-2-enylideneamino)cyclohepta-1,3,6-trien-1-yl]-5-(trifluoromethyl)piperidin-3-amine is sourced from PubChem (CID 129276976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).