N-[1-(2-ethylidene-6,7-difluorohepta-4,6-dienoxy)ethyl]-N-methylbutan-2-amine

C16H27F2NO — CID 123227190

IUPACN-[1-(2-ethylidene-6,7-difluorohepta-4,6-dienoxy)ethyl]-N-methylbutan-2-amine
SMILESCC=C(CC=CC(F)=CF)COC(C)N(C)C(C)CC
InChIInChI=1S/C16H27F2NO/c1-6-13(3)19(5)14(4)20-12-15(7-2)9-8-10-16(18)11-17/h7-8,10-11,13-14H,6,9,12H2,1-5H3
InChIKeyWBPMHOHENKBPJQ-UHFFFAOYSA-N
MW287.39 g/mol
LogP4.75
Rot. Bonds9

About N-[1-(2-ethylidene-6,7-difluorohepta-4,6-dienoxy)ethyl]-N-methylbutan-2-amine

N-[1-(2-ethylidene-6,7-difluorohepta-4,6-dienoxy)ethyl]-N-methylbutan-2-amine (PubChem CID 123227190) has the molecular formula C16H27F2NO and a molecular weight of 287.39 g/mol. Its IUPAC name is N-[1-(2-ethylidene-6,7-difluorohepta-4,6-dienoxy)ethyl]-N-methylbutan-2-amine.

Molecular Properties

Compound NameN-[1-(2-ethylidene-6,7-difluorohepta-4,6-dienoxy)ethyl]-N-methylbutan-2-amine
PubChem CID123227190
Molecular FormulaC16H27F2NO
Molecular Weight287.39 g/mol
Exact Mass287.21
IUPAC NameN-[1-(2-ethylidene-6,7-difluorohepta-4,6-dienoxy)ethyl]-N-methylbutan-2-amine
SMILESCC=C(CC=CC(F)=CF)COC(C)N(C)C(C)CC
InChIInChI=1S/C16H27F2NO/c1-6-13(3)19(5)14(4)20-12-15(7-2)9-8-10-16(18)11-17/h7-8,10-11,13-14H,6,9,12H2,1-5H3
InChIKeyWBPMHOHENKBPJQ-UHFFFAOYSA-N
XLogP4.75
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.39
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(2E,4Z)-N-[(3Z,5Z)-7-(2-fluoroethoxy)hepta-3,5-dienyl]-4-methyl-N-prop-1-en-2-ylhepta-2,4,6-trien-3-amine
CID 143936414

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-ethylidene-6,7-difluorohepta-4,6-dienoxy)ethyl]-N-methylbutan-2-amine?
The IUPAC name of N-[1-(2-ethylidene-6,7-difluorohepta-4,6-dienoxy)ethyl]-N-methylbutan-2-amine (CID 123227190) is N-[1-(2-ethylidene-6,7-difluorohepta-4,6-dienoxy)ethyl]-N-methylbutan-2-amine.
What is the SMILES notation for N-[1-(2-ethylidene-6,7-difluorohepta-4,6-dienoxy)ethyl]-N-methylbutan-2-amine?
The canonical SMILES for N-[1-(2-ethylidene-6,7-difluorohepta-4,6-dienoxy)ethyl]-N-methylbutan-2-amine is CC=C(CC=CC(F)=CF)COC(C)N(C)C(C)CC.
What is the InChIKey of N-[1-(2-ethylidene-6,7-difluorohepta-4,6-dienoxy)ethyl]-N-methylbutan-2-amine?
The InChIKey is WBPMHOHENKBPJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27F2NO/c1-6-13(3)19(5)14(4)20-12-15(7-2)9-8-10-16(18)11-17/h7-8,10-11,13-14H,6,9,12H2,1-5H3.
What are the key properties of N-[1-(2-ethylidene-6,7-difluorohepta-4,6-dienoxy)ethyl]-N-methylbutan-2-amine?
N-[1-(2-ethylidene-6,7-difluorohepta-4,6-dienoxy)ethyl]-N-methylbutan-2-amine has a molecular weight of 287.39 g/mol, XLogP of 4.75, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-ethylidene-6,7-difluorohepta-4,6-dienoxy)ethyl]-N-methylbutan-2-amine is sourced from PubChem (CID 123227190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).