N-[(2,2-difluorospiro[3.3]heptan-6-yl)methyl]ethanamine;N-ethylethanamine;5-ethyl-2-oxa-5-azabicyclo[2.2.1]heptane

C21H41F2N3O — CID 163239118

IUPACN-[(2,2-difluorospiro[3.3]heptan-6-yl)methyl]ethanamine;N-ethylethanamine;5-ethyl-2-oxa-5-azabicyclo[2.2.1]heptane
SMILESCCN1CC2CC1CO2.CCNCC.CCNCC1CC2(C1)CC(F)(F)C2
InChIInChI=1S/C10H17F2N.C7H13NO.C4H11N/c1-2-13-5-8-3-9(4-8)6-10(11,12)7-9;1-2-8-4-7-3-6(8)5-9-7;1-3-5-4-2/h8,13H,2-7H2,1H3;6-7H,2-5H2,1H3;5H,3-4H2,1-2H3
InChIKeyLLXORWCHVQANGO-UHFFFAOYSA-N
MW389.58 g/mol
LogP3.52
Rot. Bonds6

About N-[(2,2-difluorospiro[3.3]heptan-6-yl)methyl]ethanamine;N-ethylethanamine;5-ethyl-2-oxa-5-azabicyclo[2.2.1]heptane

N-[(2,2-difluorospiro[3.3]heptan-6-yl)methyl]ethanamine;N-ethylethanamine;5-ethyl-2-oxa-5-azabicyclo[2.2.1]heptane (PubChem CID 163239118) has the molecular formula C21H41F2N3O and a molecular weight of 389.58 g/mol. Its IUPAC name is N-[(2,2-difluorospiro[3.3]heptan-6-yl)methyl]ethanamine;N-ethylethanamine;5-ethyl-2-oxa-5-azabicyclo[2.2.1]heptane.

Molecular Properties

Compound NameN-[(2,2-difluorospiro[3.3]heptan-6-yl)methyl]ethanamine;N-ethylethanamine;5-ethyl-2-oxa-5-azabicyclo[2.2.1]heptane
PubChem CID163239118
Molecular FormulaC21H41F2N3O
Molecular Weight389.58 g/mol
Exact Mass389.32
IUPAC NameN-[(2,2-difluorospiro[3.3]heptan-6-yl)methyl]ethanamine;N-ethylethanamine;5-ethyl-2-oxa-5-azabicyclo[2.2.1]heptane
SMILESCCN1CC2CC1CO2.CCNCC.CCNCC1CC2(C1)CC(F)(F)C2
InChIInChI=1S/C10H17F2N.C7H13NO.C4H11N/c1-2-13-5-8-3-9(4-8)6-10(11,12)7-9;1-2-8-4-7-3-6(8)5-9-7;1-3-5-4-2/h8,13H,2-7H2,1H3;6-7H,2-5H2,1H3;5H,3-4H2,1-2H3
InChIKeyLLXORWCHVQANGO-UHFFFAOYSA-N
XLogP3.52
TPSA36.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.58
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[(2,2-difluorospiro[3.3]heptan-6-yl)methyl]ethanamine;N-ethylethanamine;5-ethyl-2-oxa-5-azabicyclo[2.2.1]heptane with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2,2-difluorospiro[3.3]heptan-6-yl)methyl]ethanamine;N-ethylethanamine;5-ethyl-2-oxa-5-azabicyclo[2.2.1]heptane?
The IUPAC name of N-[(2,2-difluorospiro[3.3]heptan-6-yl)methyl]ethanamine;N-ethylethanamine;5-ethyl-2-oxa-5-azabicyclo[2.2.1]heptane (CID 163239118) is N-[(2,2-difluorospiro[3.3]heptan-6-yl)methyl]ethanamine;N-ethylethanamine;5-ethyl-2-oxa-5-azabicyclo[2.2.1]heptane.
What is the SMILES notation for N-[(2,2-difluorospiro[3.3]heptan-6-yl)methyl]ethanamine;N-ethylethanamine;5-ethyl-2-oxa-5-azabicyclo[2.2.1]heptane?
The canonical SMILES for N-[(2,2-difluorospiro[3.3]heptan-6-yl)methyl]ethanamine;N-ethylethanamine;5-ethyl-2-oxa-5-azabicyclo[2.2.1]heptane is CCN1CC2CC1CO2.CCNCC.CCNCC1CC2(C1)CC(F)(F)C2.
What is the InChIKey of N-[(2,2-difluorospiro[3.3]heptan-6-yl)methyl]ethanamine;N-ethylethanamine;5-ethyl-2-oxa-5-azabicyclo[2.2.1]heptane?
The InChIKey is LLXORWCHVQANGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17F2N.C7H13NO.C4H11N/c1-2-13-5-8-3-9(4-8)6-10(11,12)7-9;1-2-8-4-7-3-6(8)5-9-7;1-3-5-4-2/h8,13H,2-7H2,1H3;6-7H,2-5H2,1H3;5H,3-4H2,1-2H3.
What are the key properties of N-[(2,2-difluorospiro[3.3]heptan-6-yl)methyl]ethanamine;N-ethylethanamine;5-ethyl-2-oxa-5-azabicyclo[2.2.1]heptane?
N-[(2,2-difluorospiro[3.3]heptan-6-yl)methyl]ethanamine;N-ethylethanamine;5-ethyl-2-oxa-5-azabicyclo[2.2.1]heptane has a molecular weight of 389.58 g/mol, XLogP of 3.52, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,2-difluorospiro[3.3]heptan-6-yl)methyl]ethanamine;N-ethylethanamine;5-ethyl-2-oxa-5-azabicyclo[2.2.1]heptane is sourced from PubChem (CID 163239118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).