1-(2,2-difluoroethyl)-4-methyl-1,4,9-triazaspiro[5.5]undecane-9-carbaldehyde;N,N-dimethylmethanamine;ethane

C19H42F2N4O — CID 166115349

IUPAC1-(2,2-difluoroethyl)-4-methyl-1,4,9-triazaspiro[5.5]undecane-9-carbaldehyde;N,N-dimethylmethanamine;ethane
SMILESCC.CC.CN(C)C.CN1CCN(CC(F)F)C2(CCN(C=O)CC2)C1
InChIInChI=1S/C12H21F2N3O.C3H9N.2C2H6/c1-15-6-7-17(8-11(13)14)12(9-15)2-4-16(10-18)5-3-12;1-4(2)3;2*1-2/h10-11H,2-9H2,1H3;1-3H3;2*1-2H3
InChIKeyOVMZNLLBMDAWQP-UHFFFAOYSA-N
MW380.57 g/mol
LogP2.72
Rot. Bonds3

About 1-(2,2-difluoroethyl)-4-methyl-1,4,9-triazaspiro[5.5]undecane-9-carbaldehyde;N,N-dimethylmethanamine;ethane

1-(2,2-difluoroethyl)-4-methyl-1,4,9-triazaspiro[5.5]undecane-9-carbaldehyde;N,N-dimethylmethanamine;ethane (PubChem CID 166115349) has the molecular formula C19H42F2N4O and a molecular weight of 380.57 g/mol. Its IUPAC name is 1-(2,2-difluoroethyl)-4-methyl-1,4,9-triazaspiro[5.5]undecane-9-carbaldehyde;N,N-dimethylmethanamine;ethane.

Molecular Properties

Compound Name1-(2,2-difluoroethyl)-4-methyl-1,4,9-triazaspiro[5.5]undecane-9-carbaldehyde;N,N-dimethylmethanamine;ethane
PubChem CID166115349
Molecular FormulaC19H42F2N4O
Molecular Weight380.57 g/mol
Exact Mass380.33
IUPAC Name1-(2,2-difluoroethyl)-4-methyl-1,4,9-triazaspiro[5.5]undecane-9-carbaldehyde;N,N-dimethylmethanamine;ethane
SMILESCC.CC.CN(C)C.CN1CCN(CC(F)F)C2(CCN(C=O)CC2)C1
InChIInChI=1S/C12H21F2N3O.C3H9N.2C2H6/c1-15-6-7-17(8-11(13)14)12(9-15)2-4-16(10-18)5-3-12;1-4(2)3;2*1-2/h10-11H,2-9H2,1H3;1-3H3;2*1-2H3
InChIKeyOVMZNLLBMDAWQP-UHFFFAOYSA-N
XLogP2.72
TPSA30.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.57
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2,2-difluoroethyl)-4-methyl-1,4,9-triazaspiro[5.5]undecane-9-carbaldehyde;N,N-dimethylmethanamine;ethane?
The IUPAC name of 1-(2,2-difluoroethyl)-4-methyl-1,4,9-triazaspiro[5.5]undecane-9-carbaldehyde;N,N-dimethylmethanamine;ethane (CID 166115349) is 1-(2,2-difluoroethyl)-4-methyl-1,4,9-triazaspiro[5.5]undecane-9-carbaldehyde;N,N-dimethylmethanamine;ethane.
What is the SMILES notation for 1-(2,2-difluoroethyl)-4-methyl-1,4,9-triazaspiro[5.5]undecane-9-carbaldehyde;N,N-dimethylmethanamine;ethane?
The canonical SMILES for 1-(2,2-difluoroethyl)-4-methyl-1,4,9-triazaspiro[5.5]undecane-9-carbaldehyde;N,N-dimethylmethanamine;ethane is CC.CC.CN(C)C.CN1CCN(CC(F)F)C2(CCN(C=O)CC2)C1.
What is the InChIKey of 1-(2,2-difluoroethyl)-4-methyl-1,4,9-triazaspiro[5.5]undecane-9-carbaldehyde;N,N-dimethylmethanamine;ethane?
The InChIKey is OVMZNLLBMDAWQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F2N3O.C3H9N.2C2H6/c1-15-6-7-17(8-11(13)14)12(9-15)2-4-16(10-18)5-3-12;1-4(2)3;2*1-2/h10-11H,2-9H2,1H3;1-3H3;2*1-2H3.
What are the key properties of 1-(2,2-difluoroethyl)-4-methyl-1,4,9-triazaspiro[5.5]undecane-9-carbaldehyde;N,N-dimethylmethanamine;ethane?
1-(2,2-difluoroethyl)-4-methyl-1,4,9-triazaspiro[5.5]undecane-9-carbaldehyde;N,N-dimethylmethanamine;ethane has a molecular weight of 380.57 g/mol, XLogP of 2.72, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-difluoroethyl)-4-methyl-1,4,9-triazaspiro[5.5]undecane-9-carbaldehyde;N,N-dimethylmethanamine;ethane is sourced from PubChem (CID 166115349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).