1-(2,2-difluoroethoxy)-6-methoxy-N,6-dimethylheptan-3-amine

C12H25F2NO2 — CID 103149459

IUPAC1-(2,2-difluoroethoxy)-6-methoxy-N,6-dimethylheptan-3-amine
SMILESCNC(CCOCC(F)F)CCC(C)(C)OC
InChIInChI=1S/C12H25F2NO2/c1-12(2,16-4)7-5-10(15-3)6-8-17-9-11(13)14/h10-11,15H,5-9H2,1-4H3
InChIKeyMMGROQBHZLTEKX-UHFFFAOYSA-N
MW253.33 g/mol
LogP2.45
Rot. Bonds10

About 1-(2,2-difluoroethoxy)-6-methoxy-N,6-dimethylheptan-3-amine

1-(2,2-difluoroethoxy)-6-methoxy-N,6-dimethylheptan-3-amine (PubChem CID 103149459) has the molecular formula C12H25F2NO2 and a molecular weight of 253.33 g/mol. Its IUPAC name is 1-(2,2-difluoroethoxy)-6-methoxy-N,6-dimethylheptan-3-amine.

Molecular Properties

Compound Name1-(2,2-difluoroethoxy)-6-methoxy-N,6-dimethylheptan-3-amine
PubChem CID103149459
Molecular FormulaC12H25F2NO2
Molecular Weight253.33 g/mol
Exact Mass253.19
IUPAC Name1-(2,2-difluoroethoxy)-6-methoxy-N,6-dimethylheptan-3-amine
SMILESCNC(CCOCC(F)F)CCC(C)(C)OC
InChIInChI=1S/C12H25F2NO2/c1-12(2,16-4)7-5-10(15-3)6-8-17-9-11(13)14/h10-11,15H,5-9H2,1-4H3
InChIKeyMMGROQBHZLTEKX-UHFFFAOYSA-N
XLogP2.45
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.33
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2,2-difluoroethoxy)-6-methoxy-N,6-dimethylheptan-3-amine?
The IUPAC name of 1-(2,2-difluoroethoxy)-6-methoxy-N,6-dimethylheptan-3-amine (CID 103149459) is 1-(2,2-difluoroethoxy)-6-methoxy-N,6-dimethylheptan-3-amine.
What is the SMILES notation for 1-(2,2-difluoroethoxy)-6-methoxy-N,6-dimethylheptan-3-amine?
The canonical SMILES for 1-(2,2-difluoroethoxy)-6-methoxy-N,6-dimethylheptan-3-amine is CNC(CCOCC(F)F)CCC(C)(C)OC.
What is the InChIKey of 1-(2,2-difluoroethoxy)-6-methoxy-N,6-dimethylheptan-3-amine?
The InChIKey is MMGROQBHZLTEKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25F2NO2/c1-12(2,16-4)7-5-10(15-3)6-8-17-9-11(13)14/h10-11,15H,5-9H2,1-4H3.
What are the key properties of 1-(2,2-difluoroethoxy)-6-methoxy-N,6-dimethylheptan-3-amine?
1-(2,2-difluoroethoxy)-6-methoxy-N,6-dimethylheptan-3-amine has a molecular weight of 253.33 g/mol, XLogP of 2.45, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-difluoroethoxy)-6-methoxy-N,6-dimethylheptan-3-amine is sourced from PubChem (CID 103149459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).