1-(2,2-difluoroethoxy)-N-ethyl-5-methylideneheptan-3-amine

C12H23F2NO — CID 103149623

IUPAC1-(2,2-difluoroethoxy)-N-ethyl-5-methylideneheptan-3-amine
SMILESC=C(CC)CC(CCOCC(F)F)NCC
InChIInChI=1S/C12H23F2NO/c1-4-10(3)8-11(15-5-2)6-7-16-9-12(13)14/h11-12,15H,3-9H2,1-2H3
InChIKeyVSAATBMIVGUDKK-UHFFFAOYSA-N
MW235.32 g/mol
LogP2.99
Rot. Bonds10

About 1-(2,2-difluoroethoxy)-N-ethyl-5-methylideneheptan-3-amine

1-(2,2-difluoroethoxy)-N-ethyl-5-methylideneheptan-3-amine (PubChem CID 103149623) has the molecular formula C12H23F2NO and a molecular weight of 235.32 g/mol. Its IUPAC name is 1-(2,2-difluoroethoxy)-N-ethyl-5-methylideneheptan-3-amine.

Molecular Properties

Compound Name1-(2,2-difluoroethoxy)-N-ethyl-5-methylideneheptan-3-amine
PubChem CID103149623
Molecular FormulaC12H23F2NO
Molecular Weight235.32 g/mol
Exact Mass235.17
IUPAC Name1-(2,2-difluoroethoxy)-N-ethyl-5-methylideneheptan-3-amine
SMILESC=C(CC)CC(CCOCC(F)F)NCC
InChIInChI=1S/C12H23F2NO/c1-4-10(3)8-11(15-5-2)6-7-16-9-12(13)14/h11-12,15H,3-9H2,1-2H3
InChIKeyVSAATBMIVGUDKK-UHFFFAOYSA-N
XLogP2.99
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.32
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-methyl-1-(1,1,2,2-tetrafluoroethoxy)hept-6-en-3-amine
CID 89088323
5-Methyl-1-(2,2,2-trifluoroethoxy)hex-5-en-3-amine
CID 103147962
5-Methylidene-1-(2,2,2-trifluoroethoxy)heptan-3-amine
CID 103148073
6-Methyl-1-(2,2,2-trifluoroethoxy)hept-6-en-3-amine
CID 103148112
N,5-dimethyl-1-(2,2,2-trifluoroethoxy)hex-5-en-3-amine
CID 103148238
N-methyl-1-(2,2,2-trifluoroethoxy)oct-7-en-3-amine
CID 103148278
N,2-dimethyl-5-(2,2,2-trifluoroethoxy)pent-1-en-3-amine
CID 103148287
N-methyl-1-(2,2,2-trifluoroethoxy)hept-6-en-3-amine
CID 103148339
N-methyl-5-methylidene-1-(2,2,2-trifluoroethoxy)heptan-3-amine
CID 103148341
N,6-dimethyl-1-(2,2,2-trifluoroethoxy)hept-6-en-3-amine
CID 103148375
N-ethyl-5-methyl-1-(2,2,2-trifluoroethoxy)hex-5-en-3-amine
CID 103148484
N-ethyl-2-methyl-5-(2,2,2-trifluoroethoxy)pent-1-en-3-amine
CID 103148523

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-difluoroethoxy)-N-ethyl-5-methylideneheptan-3-amine?
The IUPAC name of 1-(2,2-difluoroethoxy)-N-ethyl-5-methylideneheptan-3-amine (CID 103149623) is 1-(2,2-difluoroethoxy)-N-ethyl-5-methylideneheptan-3-amine.
What is the SMILES notation for 1-(2,2-difluoroethoxy)-N-ethyl-5-methylideneheptan-3-amine?
The canonical SMILES for 1-(2,2-difluoroethoxy)-N-ethyl-5-methylideneheptan-3-amine is C=C(CC)CC(CCOCC(F)F)NCC.
What is the InChIKey of 1-(2,2-difluoroethoxy)-N-ethyl-5-methylideneheptan-3-amine?
The InChIKey is VSAATBMIVGUDKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23F2NO/c1-4-10(3)8-11(15-5-2)6-7-16-9-12(13)14/h11-12,15H,3-9H2,1-2H3.
What are the key properties of 1-(2,2-difluoroethoxy)-N-ethyl-5-methylideneheptan-3-amine?
1-(2,2-difluoroethoxy)-N-ethyl-5-methylideneheptan-3-amine has a molecular weight of 235.32 g/mol, XLogP of 2.99, 10 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-ethyl-5-methylideneheptan-3-amine is sourced from PubChem (CID 103149623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).