(4E)-2-methyl-4-[4-(trifluoromethyl)piperidin-1-yl]hepta-1,4,6-trien-3-imine

C14H19F3N2 — CID 166552631

IUPAC(4E)-2-methyl-4-[4-(trifluoromethyl)piperidin-1-yl]hepta-1,4,6-trien-3-imine
SMILES[H]/N=C(C(=C)C)/C(=C\C=C)N1CCC(C(F)(F)F)CC1
InChIInChI=1S/C14H19F3N2/c1-4-5-12(13(18)10(2)3)19-8-6-11(7-9-19)14(15,16)17/h4-5,11,18H,1-2,6-9H2,3H3/b12-5+,18-13+
InChIKeyYMMYJFNQYLACQR-OTSMZNQDSA-N
MW272.31 g/mol
LogP3.93
Rot. Bonds4

About (4E)-2-methyl-4-[4-(trifluoromethyl)piperidin-1-yl]hepta-1,4,6-trien-3-imine

(4E)-2-methyl-4-[4-(trifluoromethyl)piperidin-1-yl]hepta-1,4,6-trien-3-imine (PubChem CID 166552631) has the molecular formula C14H19F3N2 and a molecular weight of 272.31 g/mol. Its IUPAC name is (4E)-2-methyl-4-[4-(trifluoromethyl)piperidin-1-yl]hepta-1,4,6-trien-3-imine.

Molecular Properties

Compound Name(4E)-2-methyl-4-[4-(trifluoromethyl)piperidin-1-yl]hepta-1,4,6-trien-3-imine
PubChem CID166552631
Molecular FormulaC14H19F3N2
Molecular Weight272.31 g/mol
Exact Mass272.15
IUPAC Name(4E)-2-methyl-4-[4-(trifluoromethyl)piperidin-1-yl]hepta-1,4,6-trien-3-imine
SMILES[H]/N=C(C(=C)C)/C(=C\C=C)N1CCC(C(F)(F)F)CC1
InChIInChI=1S/C14H19F3N2/c1-4-5-12(13(18)10(2)3)19-8-6-11(7-9-19)14(15,16)17/h4-5,11,18H,1-2,6-9H2,3H3/b12-5+,18-13+
InChIKeyYMMYJFNQYLACQR-OTSMZNQDSA-N
XLogP3.93
TPSA27.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.31
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4,4-difluoro-1-methylpiperidine;ethane;(2Z,4E)-3-methylhexa-2,4-diene;3-methyl-N-[(2E,4Z,6Z)-3-methylocta-2,4,6-trien-2-yl]but-3-en-2-imine;2,3,4-trimethylpent-1-ene
CID 143721870
2-[4-[(1Z)-1-(1,1-difluoropropan-2-ylideneamino)buta-1,3-dienyl]piperidin-1-yl]ethanamine
CID 146360791
(E)-[(2E)-5-methyl-2-[(Z)-3-(1-methylpiperidin-4-yl)prop-2-enylidene]-1-(2,2,2-trifluoroethyl)pyrrol-3-ylidene]methanamine
CID 156712281
4-Methyl-6-methylidene-2-[4-(trifluoromethyl)piperidin-1-yl]cyclohex-2-en-1-imine
CID 166552486
(5E)-2-[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]-5-[(2Z)-penta-2,4-dienylidene]-4H-pyridine
CID 166954513
(5E)-2-[4-fluoro-1-(2-methylpropyl)piperidin-4-yl]-5-[(2Z)-penta-2,4-dienylidene]-4H-pyridine
CID 166954706
(6E)-N-(1-cyclopropylethenyl)-6-[3-methyl-5-[4-(3-methylbut-2-en-2-yl)piperazin-1-yl]pentan-2-ylidene]-2-(trifluoromethyl)cyclohexa-2,4-dien-1-imine
CID 170409671

Frequently Asked Questions

What is the IUPAC name of (4E)-2-methyl-4-[4-(trifluoromethyl)piperidin-1-yl]hepta-1,4,6-trien-3-imine?
The IUPAC name of (4E)-2-methyl-4-[4-(trifluoromethyl)piperidin-1-yl]hepta-1,4,6-trien-3-imine (CID 166552631) is (4E)-2-methyl-4-[4-(trifluoromethyl)piperidin-1-yl]hepta-1,4,6-trien-3-imine.
What is the SMILES notation for (4E)-2-methyl-4-[4-(trifluoromethyl)piperidin-1-yl]hepta-1,4,6-trien-3-imine?
The canonical SMILES for (4E)-2-methyl-4-[4-(trifluoromethyl)piperidin-1-yl]hepta-1,4,6-trien-3-imine is [H]/N=C(C(=C)C)/C(=C\C=C)N1CCC(C(F)(F)F)CC1.
What is the InChIKey of (4E)-2-methyl-4-[4-(trifluoromethyl)piperidin-1-yl]hepta-1,4,6-trien-3-imine?
The InChIKey is YMMYJFNQYLACQR-OTSMZNQDSA-N. The full InChI is InChI=1S/C14H19F3N2/c1-4-5-12(13(18)10(2)3)19-8-6-11(7-9-19)14(15,16)17/h4-5,11,18H,1-2,6-9H2,3H3/b12-5+,18-13+.
What are the key properties of (4E)-2-methyl-4-[4-(trifluoromethyl)piperidin-1-yl]hepta-1,4,6-trien-3-imine?
(4E)-2-methyl-4-[4-(trifluoromethyl)piperidin-1-yl]hepta-1,4,6-trien-3-imine has a molecular weight of 272.31 g/mol, XLogP of 3.93, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-2-methyl-4-[4-(trifluoromethyl)piperidin-1-yl]hepta-1,4,6-trien-3-imine is sourced from PubChem (CID 166552631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).