(1E,3E,5Z)-2-ethenyl-3-fluoro-N,4-dimethylhepta-1,3,5-trien-1-amine

C11H16FN — CID 177359065

IUPAC(1E,3E,5Z)-2-ethenyl-3-fluoro-N,4-dimethylhepta-1,3,5-trien-1-amine
SMILESC=CC(=C\NC)/C(F)=C(C)\C=C/C
InChIInChI=1S/C11H16FN/c1-5-7-9(3)11(12)10(6-2)8-13-4/h5-8,13H,2H2,1,3-4H3/b7-5-,10-8+,11-9+
InChIKeyXIDFFYHIYQMMKS-RDPLQCRXSA-N
MW181.25 g/mol
LogP3.10
Rot. Bonds4

About (1E,3E,5Z)-2-ethenyl-3-fluoro-N,4-dimethylhepta-1,3,5-trien-1-amine

(1E,3E,5Z)-2-ethenyl-3-fluoro-N,4-dimethylhepta-1,3,5-trien-1-amine (PubChem CID 177359065) has the molecular formula C11H16FN and a molecular weight of 181.25 g/mol. Its IUPAC name is (1E,3E,5Z)-2-ethenyl-3-fluoro-N,4-dimethylhepta-1,3,5-trien-1-amine.

Molecular Properties

Compound Name(1E,3E,5Z)-2-ethenyl-3-fluoro-N,4-dimethylhepta-1,3,5-trien-1-amine
PubChem CID177359065
Molecular FormulaC11H16FN
Molecular Weight181.25 g/mol
Exact Mass181.13
IUPAC Name(1E,3E,5Z)-2-ethenyl-3-fluoro-N,4-dimethylhepta-1,3,5-trien-1-amine
SMILESC=CC(=C\NC)/C(F)=C(C)\C=C/C
InChIInChI=1S/C11H16FN/c1-5-7-9(3)11(12)10(6-2)8-13-4/h5-8,13H,2H2,1,3-4H3/b7-5-,10-8+,11-9+
InChIKeyXIDFFYHIYQMMKS-RDPLQCRXSA-N
XLogP3.10
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.25
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(1E,3Z)-4-methyl-2-(trifluoromethyl)hexa-1,3,5-trien-1-amine
CID 88063248
(2E,3E)-2-ethylidene-4-fluoro-N-methylhexa-3,5-dien-1-amine
CID 88224148
(2E,4E)-5-fluoro-4-methyl-2-[(Z)-prop-1-enyl]hexa-2,4-dien-1-amine
CID 88267041
(3Z,5E)-6-fluoro-N,2-dimethylocta-3,5,7-trien-1-amine
CID 88267348
(1Z,3Z)-5-fluoro-2-methylhexa-1,3,5-trien-1-amine
CID 88579423
(1E,3Z)-5-methyl-2-(trifluoromethyl)hexa-1,3,5-trien-1-amine
CID 89129506
(1Z,3Z)-2-methyl-5-(trifluoromethyl)hexa-1,3,5-trien-1-amine
CID 89189756
(1E,3Z)-N,5-dimethyl-2-(trifluoromethyl)hexa-1,3,5-trien-1-amine
CID 89302512
(1E,3Z)-2-fluoro-5-methylidenehepta-1,3-dien-1-amine
CID 90048199
(1Z,3Z,5E)-2,6-difluoro-5-methylhexa-1,3,5-trien-1-amine
CID 90436398
2-ethylidene-4-fluoro-N-methylhexa-3,5-dien-1-amine
CID 90894312
4-Fluoro-5-methyl-1,2-dihydropyridine
CID 117732619

Frequently Asked Questions

What is the IUPAC name of (1E,3E,5Z)-2-ethenyl-3-fluoro-N,4-dimethylhepta-1,3,5-trien-1-amine?
The IUPAC name of (1E,3E,5Z)-2-ethenyl-3-fluoro-N,4-dimethylhepta-1,3,5-trien-1-amine (CID 177359065) is (1E,3E,5Z)-2-ethenyl-3-fluoro-N,4-dimethylhepta-1,3,5-trien-1-amine.
What is the SMILES notation for (1E,3E,5Z)-2-ethenyl-3-fluoro-N,4-dimethylhepta-1,3,5-trien-1-amine?
The canonical SMILES for (1E,3E,5Z)-2-ethenyl-3-fluoro-N,4-dimethylhepta-1,3,5-trien-1-amine is C=CC(=C\NC)/C(F)=C(C)\C=C/C.
What is the InChIKey of (1E,3E,5Z)-2-ethenyl-3-fluoro-N,4-dimethylhepta-1,3,5-trien-1-amine?
The InChIKey is XIDFFYHIYQMMKS-RDPLQCRXSA-N. The full InChI is InChI=1S/C11H16FN/c1-5-7-9(3)11(12)10(6-2)8-13-4/h5-8,13H,2H2,1,3-4H3/b7-5-,10-8+,11-9+.
What are the key properties of (1E,3E,5Z)-2-ethenyl-3-fluoro-N,4-dimethylhepta-1,3,5-trien-1-amine?
(1E,3E,5Z)-2-ethenyl-3-fluoro-N,4-dimethylhepta-1,3,5-trien-1-amine has a molecular weight of 181.25 g/mol, XLogP of 3.10, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,3E,5Z)-2-ethenyl-3-fluoro-N,4-dimethylhepta-1,3,5-trien-1-amine is sourced from PubChem (CID 177359065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).