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

C11H21F2NO — CID 103149287

IUPAC1-(2,2-difluoroethoxy)-N-methyl-5-methylideneheptan-3-amine
SMILESC=C(CC)CC(CCOCC(F)F)NC
InChIInChI=1S/C11H21F2NO/c1-4-9(2)7-10(14-3)5-6-15-8-11(12)13/h10-11,14H,2,4-8H2,1,3H3
InChIKeySIMMQUQBGSPUOM-UHFFFAOYSA-N
MW221.29 g/mol
LogP2.60
Rot. Bonds9

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

1-(2,2-difluoroethoxy)-N-methyl-5-methylideneheptan-3-amine (PubChem CID 103149287) has the molecular formula C11H21F2NO and a molecular weight of 221.29 g/mol. Its IUPAC name is 1-(2,2-difluoroethoxy)-N-methyl-5-methylideneheptan-3-amine.

Molecular Properties

Compound Name1-(2,2-difluoroethoxy)-N-methyl-5-methylideneheptan-3-amine
PubChem CID103149287
Molecular FormulaC11H21F2NO
Molecular Weight221.29 g/mol
Exact Mass221.16
IUPAC Name1-(2,2-difluoroethoxy)-N-methyl-5-methylideneheptan-3-amine
SMILESC=C(CC)CC(CCOCC(F)F)NC
InChIInChI=1S/C11H21F2NO/c1-4-9(2)7-10(14-3)5-6-15-8-11(12)13/h10-11,14H,2,4-8H2,1,3H3
InChIKeySIMMQUQBGSPUOM-UHFFFAOYSA-N
XLogP2.60
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.29
LogP ≤ 52.60
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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Frequently Asked Questions

What is the IUPAC name of 1-(2,2-difluoroethoxy)-N-methyl-5-methylideneheptan-3-amine?
The IUPAC name of 1-(2,2-difluoroethoxy)-N-methyl-5-methylideneheptan-3-amine (CID 103149287) is 1-(2,2-difluoroethoxy)-N-methyl-5-methylideneheptan-3-amine.
What is the SMILES notation for 1-(2,2-difluoroethoxy)-N-methyl-5-methylideneheptan-3-amine?
The canonical SMILES for 1-(2,2-difluoroethoxy)-N-methyl-5-methylideneheptan-3-amine is C=C(CC)CC(CCOCC(F)F)NC.
What is the InChIKey of 1-(2,2-difluoroethoxy)-N-methyl-5-methylideneheptan-3-amine?
The InChIKey is SIMMQUQBGSPUOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21F2NO/c1-4-9(2)7-10(14-3)5-6-15-8-11(12)13/h10-11,14H,2,4-8H2,1,3H3.
What are the key properties of 1-(2,2-difluoroethoxy)-N-methyl-5-methylideneheptan-3-amine?
1-(2,2-difluoroethoxy)-N-methyl-5-methylideneheptan-3-amine has a molecular weight of 221.29 g/mol, XLogP of 2.60, 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-methyl-5-methylideneheptan-3-amine is sourced from PubChem (CID 103149287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).