N-buta-1,3-dien-2-yl-1-methyl-3-[6-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]piperidin-2-imine;ethane

C19H27F3N2 — CID 143949812

IUPACN-buta-1,3-dien-2-yl-1-methyl-3-[6-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]piperidin-2-imine;ethane
SMILESC=CC(=C)/N=C1/C(C2=CCCC=C2C(F)(F)F)CCCN1C.CC
InChIInChI=1S/C17H21F3N2.C2H6/c1-4-12(2)21-16-14(9-7-11-22(16)3)13-8-5-6-10-15(13)17(18,19)20;1-2/h4,8,10,14H,1-2,5-7,9,11H2,3H3;1-2H3/b21-16-;
InChIKeySPZCRCBPLUOMSG-PLMZOXRSSA-N
MW340.43 g/mol
LogP5.66
Rot. Bonds3

About N-buta-1,3-dien-2-yl-1-methyl-3-[6-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]piperidin-2-imine;ethane

N-buta-1,3-dien-2-yl-1-methyl-3-[6-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]piperidin-2-imine;ethane (PubChem CID 143949812) has the molecular formula C19H27F3N2 and a molecular weight of 340.43 g/mol. Its IUPAC name is N-buta-1,3-dien-2-yl-1-methyl-3-[6-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]piperidin-2-imine;ethane.

Molecular Properties

Compound NameN-buta-1,3-dien-2-yl-1-methyl-3-[6-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]piperidin-2-imine;ethane
PubChem CID143949812
Molecular FormulaC19H27F3N2
Molecular Weight340.43 g/mol
Exact Mass340.21
IUPAC NameN-buta-1,3-dien-2-yl-1-methyl-3-[6-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]piperidin-2-imine;ethane
SMILESC=CC(=C)/N=C1/C(C2=CCCC=C2C(F)(F)F)CCCN1C.CC
InChIInChI=1S/C17H21F3N2.C2H6/c1-4-12(2)21-16-14(9-7-11-22(16)3)13-8-5-6-10-15(13)17(18,19)20;1-2/h4,8,10,14H,1-2,5-7,9,11H2,3H3;1-2H3/b21-16-;
InChIKeySPZCRCBPLUOMSG-PLMZOXRSSA-N
XLogP5.66
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.43
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(2-ethylcycloocta-1,6-dien-1-yl)ethyl]-3,4-dimethyl-6-(trifluoromethyl)-4H-pyrimidine
CID 90990693
4,4-difluoro-N'-methyl-N-[1-(4-methylcyclohexa-2,4-dien-1-yl)ethenyl]cyclohexane-1-carboximidamide
CID 167149117
N-buta-1,3-dien-2-yl-1-methyl-3-[6-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]piperidin-2-imine
CID 143949813
2-(Cyclohexen-1-yl)-7-fluoro-4-methylidene-9-(1,1,1-trifluoropropan-2-yl)pyrido[1,2-a]pyrimidine
CID 168202202
(7Z,9Z)-1-(3-butan-2-yl-2-methylidene-1-pyridinyl)-N,2-dimethyldodeca-7,9,11-trien-1-imine
CID 130374259
Methane;1-[3-methyl-6-[4-(2-methylpropyl)piperidin-1-yl]-2,3-dihydropyridin-4-yl]ethenamine;molecular hydrogen
CID 142583905
4-ethenyl-2-methyl-3-(3-methylbutyl)-6,7,8,9-tetrahydro-4H-pyrido[1,2-a]pyrimidine
CID 144396222
N'-[(Z,2E)-2-ethylidenehept-3-enyl]-N-[(3Z)-hexa-1,3,5-trien-2-yl]-N-methylcyclohexanecarboximidamide
CID 166885722
(2E,4E,6E)-2-[(E)-but-2-en-2-yl]-6-butyl-N-ethenyl-5,9-dimethyl-1-[(2S)-2-methyl-4-propylpiperidin-1-yl]deca-2,4,6,8-tetraen-1-imine
CID 173667524
1-[3-Methyl-6-[4-(2-methylpropyl)piperidin-1-yl]-2,3-dihydropyridin-4-yl]ethenamine
CID 142583906

Frequently Asked Questions

What is the IUPAC name of N-buta-1,3-dien-2-yl-1-methyl-3-[6-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]piperidin-2-imine;ethane?
The IUPAC name of N-buta-1,3-dien-2-yl-1-methyl-3-[6-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]piperidin-2-imine;ethane (CID 143949812) is N-buta-1,3-dien-2-yl-1-methyl-3-[6-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]piperidin-2-imine;ethane.
What is the SMILES notation for N-buta-1,3-dien-2-yl-1-methyl-3-[6-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]piperidin-2-imine;ethane?
The canonical SMILES for N-buta-1,3-dien-2-yl-1-methyl-3-[6-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]piperidin-2-imine;ethane is C=CC(=C)/N=C1/C(C2=CCCC=C2C(F)(F)F)CCCN1C.CC.
What is the InChIKey of N-buta-1,3-dien-2-yl-1-methyl-3-[6-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]piperidin-2-imine;ethane?
The InChIKey is SPZCRCBPLUOMSG-PLMZOXRSSA-N. The full InChI is InChI=1S/C17H21F3N2.C2H6/c1-4-12(2)21-16-14(9-7-11-22(16)3)13-8-5-6-10-15(13)17(18,19)20;1-2/h4,8,10,14H,1-2,5-7,9,11H2,3H3;1-2H3/b21-16-;.
What are the key properties of N-buta-1,3-dien-2-yl-1-methyl-3-[6-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]piperidin-2-imine;ethane?
N-buta-1,3-dien-2-yl-1-methyl-3-[6-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]piperidin-2-imine;ethane has a molecular weight of 340.43 g/mol, XLogP of 5.66, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-buta-1,3-dien-2-yl-1-methyl-3-[6-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]piperidin-2-imine;ethane is sourced from PubChem (CID 143949812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).