N-[(2E,4Z)-1-fluoro-3-methylhepta-2,4,6-trien-2-yl]-3-methylbutan-2-imine

C13H20FN — CID 170144865

IUPACN-[(2E,4Z)-1-fluoro-3-methylhepta-2,4,6-trien-2-yl]-3-methylbutan-2-imine
SMILESC=C/C=C\C(C)=C(CF)\N=C(/C)C(C)C
InChIInChI=1S/C13H20FN/c1-6-7-8-11(4)13(9-14)15-12(5)10(2)3/h6-8,10H,1,9H2,2-5H3/b8-7-,13-11+,15-12+
InChIKeyPLXHZTXTAWVODB-AFJCNVFBSA-N
MW209.31 g/mol
LogP4.09
Rot. Bonds5

About N-[(2E,4Z)-1-fluoro-3-methylhepta-2,4,6-trien-2-yl]-3-methylbutan-2-imine

N-[(2E,4Z)-1-fluoro-3-methylhepta-2,4,6-trien-2-yl]-3-methylbutan-2-imine (PubChem CID 170144865) has the molecular formula C13H20FN and a molecular weight of 209.31 g/mol. Its IUPAC name is N-[(2E,4Z)-1-fluoro-3-methylhepta-2,4,6-trien-2-yl]-3-methylbutan-2-imine.

Molecular Properties

Compound NameN-[(2E,4Z)-1-fluoro-3-methylhepta-2,4,6-trien-2-yl]-3-methylbutan-2-imine
PubChem CID170144865
Molecular FormulaC13H20FN
Molecular Weight209.31 g/mol
Exact Mass209.16
IUPAC NameN-[(2E,4Z)-1-fluoro-3-methylhepta-2,4,6-trien-2-yl]-3-methylbutan-2-imine
SMILESC=C/C=C\C(C)=C(CF)\N=C(/C)C(C)C
InChIInChI=1S/C13H20FN/c1-6-7-8-11(4)13(9-14)15-12(5)10(2)3/h6-8,10H,1,9H2,2-5H3/b8-7-,13-11+,15-12+
InChIKeyPLXHZTXTAWVODB-AFJCNVFBSA-N
XLogP4.09
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.31
LogP ≤ 54.09
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

(3Z,5E)-N-[(3Z)-3-fluorohepta-1,3-dien-4-yl]-3,4-dimethylhepta-3,5-dien-2-imine
CID 134448737
N-[(2Z,4Z,6E)-3-(difluoromethyl)-5,7-dimethylnona-2,4,6-trien-2-yl]butan-2-imine
CID 139564602
(E)-5-fluoro-3-methylidene-N-pent-1-en-2-ylhex-4-en-2-imine
CID 145128279
N-[(3E,7Z)-5-ethenyl-3-(2-fluoropropan-2-yl)-7-methylnona-1,3,7-trien-4-yl]propan-2-imine
CID 156099527
(3Z,5Z)-5-methyl-N-(1,1,1-trifluoro-3-methylbut-2-en-2-yl)hepta-3,5-dien-2-imine
CID 156649093
(3Z,5E)-3-methyl-N-(3,3,3-trifluoroprop-1-en-2-yl)hepta-3,5-dien-2-imine
CID 166648532
N-[(3E)-4-(1,1-difluoroethyl)-2,6-dimethylhepta-3,5-dien-3-yl]-3-methylpentan-2-imine
CID 166798108
(4E)-4-fluoro-N,2,6-trimethylhepta-4,6-dien-3-imine
CID 170077929
(3Z,5E)-N-[(E)-2,3-dimethylbut-1-enyl]-5-fluorohepta-3,5-dien-2-imine
CID 170081889
(Z)-N-[(1E,3E)-1-fluoro-4-methylhexa-1,3,5-trienyl]pent-3-en-2-imine
CID 174097154
N-[(1E,3E)-2-fluorohexa-1,3-dienyl]-3-methylbutan-2-imine
CID 174202912
(4E,6Z)-N-[(Z)-but-2-en-2-yl]-5-fluoro-6-methylocta-4,6-dien-3-imine
CID 177040457

Frequently Asked Questions

What is the IUPAC name of N-[(2E,4Z)-1-fluoro-3-methylhepta-2,4,6-trien-2-yl]-3-methylbutan-2-imine?
The IUPAC name of N-[(2E,4Z)-1-fluoro-3-methylhepta-2,4,6-trien-2-yl]-3-methylbutan-2-imine (CID 170144865) is N-[(2E,4Z)-1-fluoro-3-methylhepta-2,4,6-trien-2-yl]-3-methylbutan-2-imine.
What is the SMILES notation for N-[(2E,4Z)-1-fluoro-3-methylhepta-2,4,6-trien-2-yl]-3-methylbutan-2-imine?
The canonical SMILES for N-[(2E,4Z)-1-fluoro-3-methylhepta-2,4,6-trien-2-yl]-3-methylbutan-2-imine is C=C/C=C\C(C)=C(CF)\N=C(/C)C(C)C.
What is the InChIKey of N-[(2E,4Z)-1-fluoro-3-methylhepta-2,4,6-trien-2-yl]-3-methylbutan-2-imine?
The InChIKey is PLXHZTXTAWVODB-AFJCNVFBSA-N. The full InChI is InChI=1S/C13H20FN/c1-6-7-8-11(4)13(9-14)15-12(5)10(2)3/h6-8,10H,1,9H2,2-5H3/b8-7-,13-11+,15-12+.
What are the key properties of N-[(2E,4Z)-1-fluoro-3-methylhepta-2,4,6-trien-2-yl]-3-methylbutan-2-imine?
N-[(2E,4Z)-1-fluoro-3-methylhepta-2,4,6-trien-2-yl]-3-methylbutan-2-imine has a molecular weight of 209.31 g/mol, XLogP of 4.09, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2E,4Z)-1-fluoro-3-methylhepta-2,4,6-trien-2-yl]-3-methylbutan-2-imine is sourced from PubChem (CID 170144865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).