N-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]-2-methylbutan-1-imine

C12H18FN — CID 142106097

IUPACN-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]-2-methylbutan-1-imine
SMILESC=C(/C=C\C(F)=C/C)/N=C/C(C)CC
InChIInChI=1S/C12H18FN/c1-5-10(3)9-14-11(4)7-8-12(13)6-2/h6-10H,4-5H2,1-3H3/b8-7-,12-6+,14-9+
InChIKeyCNZGXWWRJSRMQJ-KYQCCTKUSA-N
MW195.28 g/mol
LogP4.05
Rot. Bonds5

About N-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]-2-methylbutan-1-imine

N-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]-2-methylbutan-1-imine (PubChem CID 142106097) has the molecular formula C12H18FN and a molecular weight of 195.28 g/mol. Its IUPAC name is N-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]-2-methylbutan-1-imine.

Molecular Properties

Compound NameN-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]-2-methylbutan-1-imine
PubChem CID142106097
Molecular FormulaC12H18FN
Molecular Weight195.28 g/mol
Exact Mass195.14
IUPAC NameN-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]-2-methylbutan-1-imine
SMILESC=C(/C=C\C(F)=C/C)/N=C/C(C)CC
InChIInChI=1S/C12H18FN/c1-5-10(3)9-14-11(4)7-8-12(13)6-2/h6-10H,4-5H2,1-3H3/b8-7-,12-6+,14-9+
InChIKeyCNZGXWWRJSRMQJ-KYQCCTKUSA-N
XLogP4.05
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.28
LogP ≤ 54.05
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

(2E,4Z)-2-ethenyl-N-[(3Z)-5-fluorohexa-1,3,5-trien-2-yl]hexa-2,4-dien-1-imine
CID 144102729
N-buta-1,3-dien-2-yl-2-methylpropan-1-imine
CID 91254329
N-[(3Z)-penta-1,3-dien-3-yl]propan-1-imine
CID 123267998
N-[(3Z)-hepta-1,3,5-trien-2-yl]propan-1-imine
CID 123396486
N-[(3E)-penta-1,3-dien-3-yl]propan-1-imine
CID 123463771
N-[(3Z)-penta-1,3-dien-2-yl]propan-1-imine
CID 123701071
2-methyl-N-(2-methylhexa-2,4-dien-3-yl)propan-1-imine
CID 123731652
N-[(3Z)-penta-1,3-dien-2-yl]butan-1-imine
CID 123759056
N-(2-methylhexa-2,4-dien-3-yl)butan-1-imine
CID 123808349
N-penta-1,3-dien-2-ylpropan-1-imine
CID 123874774
N-[(3E,5Z)-2,7-dimethylocta-3,5-dien-4-yl]but-3-en-1-imine
CID 129210105
N-[(3Z)-penta-1,3-dien-3-yl]butan-1-imine
CID 134394644

Frequently Asked Questions

What is the IUPAC name of N-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]-2-methylbutan-1-imine?
The IUPAC name of N-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]-2-methylbutan-1-imine (CID 142106097) is N-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]-2-methylbutan-1-imine.
What is the SMILES notation for N-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]-2-methylbutan-1-imine?
The canonical SMILES for N-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]-2-methylbutan-1-imine is C=C(/C=C\C(F)=C/C)/N=C/C(C)CC.
What is the InChIKey of N-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]-2-methylbutan-1-imine?
The InChIKey is CNZGXWWRJSRMQJ-KYQCCTKUSA-N. The full InChI is InChI=1S/C12H18FN/c1-5-10(3)9-14-11(4)7-8-12(13)6-2/h6-10H,4-5H2,1-3H3/b8-7-,12-6+,14-9+.
What are the key properties of N-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]-2-methylbutan-1-imine?
N-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]-2-methylbutan-1-imine has a molecular weight of 195.28 g/mol, XLogP of 4.05, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]-2-methylbutan-1-imine is sourced from PubChem (CID 142106097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).