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

C37H66F2N2 — CID 143721870

IUPAC4,4-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
SMILESC/C=C(C)\C=C\C.C=C(C)/C(C)=N/C(C)=C(C)/C=C\C=C/C.C=C(C)C(C)C(C)C.CC.CN1CCC(F)(F)CC1
InChIInChI=1S/C14H21N.C8H16.C7H12.C6H11F2N.C2H6/c1-7-8-9-10-12(4)14(6)15-13(5)11(2)3;1-6(2)8(5)7(3)4;1-4-6-7(3)5-2;1-9-4-2-6(7,8)3-5-9;1-2/h7-10H,2H2,1,3-6H3;7-8H,1H2,2-5H3;4-6H,1-3H3;2-5H2,1H3;1-2H3/b8-7-,10-9-,14-12+,15-13+;;6-4+,7-5-;;
InChIKeyWGJGMFSFYOMTDT-UGUJWTITSA-N
MW576.95 g/mol
LogP12.21
Rot. Bonds7

About 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

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 (PubChem CID 143721870) has the molecular formula C37H66F2N2 and a molecular weight of 576.95 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4,4-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
PubChem CID143721870
Molecular FormulaC37H66F2N2
Molecular Weight576.95 g/mol
Exact Mass576.52
IUPAC Name4,4-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
SMILESC/C=C(C)\C=C\C.C=C(C)/C(C)=N/C(C)=C(C)/C=C\C=C/C.C=C(C)C(C)C(C)C.CC.CN1CCC(F)(F)CC1
InChIInChI=1S/C14H21N.C8H16.C7H12.C6H11F2N.C2H6/c1-7-8-9-10-12(4)14(6)15-13(5)11(2)3;1-6(2)8(5)7(3)4;1-4-6-7(3)5-2;1-9-4-2-6(7,8)3-5-9;1-2/h7-10H,2H2,1,3-6H3;7-8H,1H2,2-5H3;4-6H,1-3H3;2-5H2,1H3;1-2H3/b8-7-,10-9-,14-12+,15-13+;;6-4+,7-5-;;
InChIKeyWGJGMFSFYOMTDT-UGUJWTITSA-N
XLogP12.21
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.95
LogP ≤ 512.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

(E)-N-[1,5-difluoro-6-[4-(5-fluorocyclohepta-1,4,6-trien-1-yl)piperidin-1-yl]hepta-2,4,6-trien-3-yl]-8-(2,4-dimethyl-3,4-dihydro-2H-pyrrol-5-yl)-N-methyloct-6-en-1-amine
CID 123772633
(4E)-2-methyl-4-[4-(trifluoromethyl)piperidin-1-yl]hepta-1,4,6-trien-3-imine
CID 166552631
(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
(Z)-4-[1-[4-(2-fluoropropan-2-yl)piperidin-1-yl]ethenyl]-N-methylhex-4-en-3-imine
CID 145287374
ethane;(Z)-4-[1-[4-(2-fluoropropan-2-yl)piperidin-1-yl]ethenyl]-N-methylhex-4-en-3-imine;(3Z)-2,4,6-trimethylhepta-1,3,5-triene
CID 145287373

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C/C=C(C)\C=C\C.C=C(C)/C(C)=N/C(C)=C(C)/C=C\C=C/C.C=C(C)C(C)C(C)C.CC.CN1CCC(F)(F)CC1.
What is the InChIKey of 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?
The InChIKey is WGJGMFSFYOMTDT-UGUJWTITSA-N. The full InChI is InChI=1S/C14H21N.C8H16.C7H12.C6H11F2N.C2H6/c1-7-8-9-10-12(4)14(6)15-13(5)11(2)3;1-6(2)8(5)7(3)4;1-4-6-7(3)5-2;1-9-4-2-6(7,8)3-5-9;1-2/h7-10H,2H2,1,3-6H3;7-8H,1H2,2-5H3;4-6H,1-3H3;2-5H2,1H3;1-2H3/b8-7-,10-9-,14-12+,15-13+;;6-4+,7-5-;;.
What are the key properties of 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?
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 has a molecular weight of 576.95 g/mol, XLogP of 12.21, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 143721870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).