1-(2,2-difluoroethoxy)-N-ethyloct-6-yn-3-amine

C12H21F2NO — CID 103149510

IUPAC1-(2,2-difluoroethoxy)-N-ethyloct-6-yn-3-amine
SMILESCC#CCCC(CCOCC(F)F)NCC
InChIInChI=1S/C12H21F2NO/c1-3-5-6-7-11(15-4-2)8-9-16-10-12(13)14/h11-12,15H,4,6-10H2,1-2H3
InChIKeyDKYRTBVEAAPZCI-UHFFFAOYSA-N
MW233.30 g/mol
LogP2.44
Rot. Bonds9

About 1-(2,2-difluoroethoxy)-N-ethyloct-6-yn-3-amine

1-(2,2-difluoroethoxy)-N-ethyloct-6-yn-3-amine (PubChem CID 103149510) has the molecular formula C12H21F2NO and a molecular weight of 233.30 g/mol. Its IUPAC name is 1-(2,2-difluoroethoxy)-N-ethyloct-6-yn-3-amine.

Molecular Properties

Compound Name1-(2,2-difluoroethoxy)-N-ethyloct-6-yn-3-amine
PubChem CID103149510
Molecular FormulaC12H21F2NO
Molecular Weight233.30 g/mol
Exact Mass233.16
IUPAC Name1-(2,2-difluoroethoxy)-N-ethyloct-6-yn-3-amine
SMILESCC#CCCC(CCOCC(F)F)NCC
InChIInChI=1S/C12H21F2NO/c1-3-5-6-7-11(15-4-2)8-9-16-10-12(13)14/h11-12,15H,4,6-10H2,1-2H3
InChIKeyDKYRTBVEAAPZCI-UHFFFAOYSA-N
XLogP2.44
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.30
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2,2-difluoroethoxy)-N-ethyloct-6-yn-3-amine?
The IUPAC name of 1-(2,2-difluoroethoxy)-N-ethyloct-6-yn-3-amine (CID 103149510) is 1-(2,2-difluoroethoxy)-N-ethyloct-6-yn-3-amine.
What is the SMILES notation for 1-(2,2-difluoroethoxy)-N-ethyloct-6-yn-3-amine?
The canonical SMILES for 1-(2,2-difluoroethoxy)-N-ethyloct-6-yn-3-amine is CC#CCCC(CCOCC(F)F)NCC.
What is the InChIKey of 1-(2,2-difluoroethoxy)-N-ethyloct-6-yn-3-amine?
The InChIKey is DKYRTBVEAAPZCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F2NO/c1-3-5-6-7-11(15-4-2)8-9-16-10-12(13)14/h11-12,15H,4,6-10H2,1-2H3.
What are the key properties of 1-(2,2-difluoroethoxy)-N-ethyloct-6-yn-3-amine?
1-(2,2-difluoroethoxy)-N-ethyloct-6-yn-3-amine has a molecular weight of 233.30 g/mol, XLogP of 2.44, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-difluoroethoxy)-N-ethyloct-6-yn-3-amine is sourced from PubChem (CID 103149510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).