N-[(2Z,4Z,6E)-3-(difluoromethyl)-5,7-dimethylnona-2,4,6-trien-2-yl]butan-2-imine

C16H25F2N — CID 139564602

IUPACN-[(2Z,4Z,6E)-3-(difluoromethyl)-5,7-dimethylnona-2,4,6-trien-2-yl]butan-2-imine
SMILESCC/C(C)=C/C(C)=C\C(=C(C)\N=C(/C)CC)C(F)F
InChIInChI=1S/C16H25F2N/c1-7-11(3)9-12(4)10-15(16(17)18)14(6)19-13(5)8-2/h9-10,16H,7-8H2,1-6H3/b11-9+,12-10-,15-14-,19-13+
InChIKeyUXGYNLJWJJYEKY-FSPSUVIDSA-N
MW269.38 g/mol
LogP5.70
Rot. Bonds6

About N-[(2Z,4Z,6E)-3-(difluoromethyl)-5,7-dimethylnona-2,4,6-trien-2-yl]butan-2-imine

N-[(2Z,4Z,6E)-3-(difluoromethyl)-5,7-dimethylnona-2,4,6-trien-2-yl]butan-2-imine (PubChem CID 139564602) has the molecular formula C16H25F2N and a molecular weight of 269.38 g/mol. Its IUPAC name is N-[(2Z,4Z,6E)-3-(difluoromethyl)-5,7-dimethylnona-2,4,6-trien-2-yl]butan-2-imine.

Molecular Properties

Compound NameN-[(2Z,4Z,6E)-3-(difluoromethyl)-5,7-dimethylnona-2,4,6-trien-2-yl]butan-2-imine
PubChem CID139564602
Molecular FormulaC16H25F2N
Molecular Weight269.38 g/mol
Exact Mass269.20
IUPAC NameN-[(2Z,4Z,6E)-3-(difluoromethyl)-5,7-dimethylnona-2,4,6-trien-2-yl]butan-2-imine
SMILESCC/C(C)=C/C(C)=C\C(=C(C)\N=C(/C)CC)C(F)F
InChIInChI=1S/C16H25F2N/c1-7-11(3)9-12(4)10-15(16(17)18)14(6)19-13(5)8-2/h9-10,16H,7-8H2,1-6H3/b11-9+,12-10-,15-14-,19-13+
InChIKeyUXGYNLJWJJYEKY-FSPSUVIDSA-N
XLogP5.70
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500269.38
LogP ≤ 55.70
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'}

Analyze N-[(2Z,4Z,6E)-3-(difluoromethyl)-5,7-dimethylnona-2,4,6-trien-2-yl]butan-2-imine with MolForge

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Related Compounds

(Z)-1,1,1-trifluoro-N,3-bis(prop-1-en-2-yl)hex-3-en-2-imine
CID 89010256
N-[(E)-3-(2,4,6-trifluorocyclohexa-1,3-dien-1-yl)but-2-en-2-yl]propan-2-imine
CID 134342924
(3Z,5E)-N-[(3Z)-3-fluorohepta-1,3-dien-4-yl]-3,4-dimethylhepta-3,5-dien-2-imine
CID 134448737
(E)-N-[(3E,5E)-7,7,7-trifluoro-2,6-dimethylhepta-1,3,5-trien-3-yl]pent-3-en-2-imine
CID 139518460
(E)-5-fluoro-3-methylidene-N-pent-1-en-2-ylhex-4-en-2-imine
CID 145128279
propane;(E)-1,1,1-trifluoro-4-methyl-N-prop-1-en-2-ylhex-3-en-2-imine
CID 153342667
(3Z,5Z)-5-methyl-N-(1,1,1-trifluoro-3-methylbut-2-en-2-yl)hepta-3,5-dien-2-imine
CID 156649093
3,3-difluoro-N-[(2E)-1,1,1,3-tetrafluoro-4-(trifluoromethyl)penta-2,4-dien-2-yl]pentan-2-imine
CID 162686723
(3Z,5E)-3-methyl-N-(3,3,3-trifluoroprop-1-en-2-yl)hepta-3,5-dien-2-imine
CID 166648532
(2E,6E,8Z)-7-(1,1-difluoroethyl)-N-ethyl-1-fluoro-2,10-dimethylundeca-2,6,8,10-tetraen-4-imine
CID 166651590
N-[(3E)-4-(1,1-difluoroethyl)-2,6-dimethylhepta-3,5-dien-3-yl]-3-methylpentan-2-imine
CID 166798108
N-[(2E,4Z)-1-fluoro-3-methylhepta-2,4,6-trien-2-yl]-3-methylbutan-2-imine
CID 170144865

Frequently Asked Questions

What is the IUPAC name of N-[(2Z,4Z,6E)-3-(difluoromethyl)-5,7-dimethylnona-2,4,6-trien-2-yl]butan-2-imine?
The IUPAC name of N-[(2Z,4Z,6E)-3-(difluoromethyl)-5,7-dimethylnona-2,4,6-trien-2-yl]butan-2-imine (CID 139564602) is N-[(2Z,4Z,6E)-3-(difluoromethyl)-5,7-dimethylnona-2,4,6-trien-2-yl]butan-2-imine.
What is the SMILES notation for N-[(2Z,4Z,6E)-3-(difluoromethyl)-5,7-dimethylnona-2,4,6-trien-2-yl]butan-2-imine?
The canonical SMILES for N-[(2Z,4Z,6E)-3-(difluoromethyl)-5,7-dimethylnona-2,4,6-trien-2-yl]butan-2-imine is CC/C(C)=C/C(C)=C\C(=C(C)\N=C(/C)CC)C(F)F.
What is the InChIKey of N-[(2Z,4Z,6E)-3-(difluoromethyl)-5,7-dimethylnona-2,4,6-trien-2-yl]butan-2-imine?
The InChIKey is UXGYNLJWJJYEKY-FSPSUVIDSA-N. The full InChI is InChI=1S/C16H25F2N/c1-7-11(3)9-12(4)10-15(16(17)18)14(6)19-13(5)8-2/h9-10,16H,7-8H2,1-6H3/b11-9+,12-10-,15-14-,19-13+.
What are the key properties of N-[(2Z,4Z,6E)-3-(difluoromethyl)-5,7-dimethylnona-2,4,6-trien-2-yl]butan-2-imine?
N-[(2Z,4Z,6E)-3-(difluoromethyl)-5,7-dimethylnona-2,4,6-trien-2-yl]butan-2-imine has a molecular weight of 269.38 g/mol, XLogP of 5.70, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2Z,4Z,6E)-3-(difluoromethyl)-5,7-dimethylnona-2,4,6-trien-2-yl]butan-2-imine is sourced from PubChem (CID 139564602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).