N-[(3E,5Z)-4-fluoro-2,5-dimethylhepta-1,3,5-trien-3-yl]ethanimine

C11H16FN — CID 163986819

IUPACN-[(3E,5Z)-4-fluoro-2,5-dimethylhepta-1,3,5-trien-3-yl]ethanimine
SMILESC=C(C)C(/N=C/C)=C(F)/C(C)=C\C
InChIInChI=1S/C11H16FN/c1-6-9(5)10(12)11(8(3)4)13-7-2/h6-7H,3H2,1-2,4-5H3/b9-6-,11-10+,13-7+
InChIKeyTXBJCAPTGIUGGV-OATGDJTBSA-N
MW181.25 g/mol
LogP3.80
Rot. Bonds3

About N-[(3E,5Z)-4-fluoro-2,5-dimethylhepta-1,3,5-trien-3-yl]ethanimine

N-[(3E,5Z)-4-fluoro-2,5-dimethylhepta-1,3,5-trien-3-yl]ethanimine (PubChem CID 163986819) has the molecular formula C11H16FN and a molecular weight of 181.25 g/mol. Its IUPAC name is N-[(3E,5Z)-4-fluoro-2,5-dimethylhepta-1,3,5-trien-3-yl]ethanimine.

Molecular Properties

Compound NameN-[(3E,5Z)-4-fluoro-2,5-dimethylhepta-1,3,5-trien-3-yl]ethanimine
PubChem CID163986819
Molecular FormulaC11H16FN
Molecular Weight181.25 g/mol
Exact Mass181.13
IUPAC NameN-[(3E,5Z)-4-fluoro-2,5-dimethylhepta-1,3,5-trien-3-yl]ethanimine
SMILESC=C(C)C(/N=C/C)=C(F)/C(C)=C\C
InChIInChI=1S/C11H16FN/c1-6-9(5)10(12)11(8(3)4)13-7-2/h6-7H,3H2,1-2,4-5H3/b9-6-,11-10+,13-7+
InChIKeyTXBJCAPTGIUGGV-OATGDJTBSA-N
XLogP3.80
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.25
LogP ≤ 53.80
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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Frequently Asked Questions

What is the IUPAC name of N-[(3E,5Z)-4-fluoro-2,5-dimethylhepta-1,3,5-trien-3-yl]ethanimine?
The IUPAC name of N-[(3E,5Z)-4-fluoro-2,5-dimethylhepta-1,3,5-trien-3-yl]ethanimine (CID 163986819) is N-[(3E,5Z)-4-fluoro-2,5-dimethylhepta-1,3,5-trien-3-yl]ethanimine.
What is the SMILES notation for N-[(3E,5Z)-4-fluoro-2,5-dimethylhepta-1,3,5-trien-3-yl]ethanimine?
The canonical SMILES for N-[(3E,5Z)-4-fluoro-2,5-dimethylhepta-1,3,5-trien-3-yl]ethanimine is C=C(C)C(/N=C/C)=C(F)/C(C)=C\C.
What is the InChIKey of N-[(3E,5Z)-4-fluoro-2,5-dimethylhepta-1,3,5-trien-3-yl]ethanimine?
The InChIKey is TXBJCAPTGIUGGV-OATGDJTBSA-N. The full InChI is InChI=1S/C11H16FN/c1-6-9(5)10(12)11(8(3)4)13-7-2/h6-7H,3H2,1-2,4-5H3/b9-6-,11-10+,13-7+.
What are the key properties of N-[(3E,5Z)-4-fluoro-2,5-dimethylhepta-1,3,5-trien-3-yl]ethanimine?
N-[(3E,5Z)-4-fluoro-2,5-dimethylhepta-1,3,5-trien-3-yl]ethanimine has a molecular weight of 181.25 g/mol, XLogP of 3.80, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3E,5Z)-4-fluoro-2,5-dimethylhepta-1,3,5-trien-3-yl]ethanimine is sourced from PubChem (CID 163986819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).