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

C12H21F2N3O — CID 166115350

IUPAC1-(2,2-difluoroethyl)-4-methyl-1,4,9-triazaspiro[5.5]undecane-9-carbaldehyde
SMILESCN1CCN(CC(F)F)C2(CCN(C=O)CC2)C1
InChIInChI=1S/C12H21F2N3O/c1-15-6-7-17(8-11(13)14)12(9-15)2-4-16(10-18)5-3-12/h10-11H,2-9H2,1H3
InChIKeyWEOJGDCJHGLXMU-UHFFFAOYSA-N
MW261.32 g/mol
LogP0.49
Rot. Bonds3

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

1-(2,2-difluoroethyl)-4-methyl-1,4,9-triazaspiro[5.5]undecane-9-carbaldehyde (PubChem CID 166115350) has the molecular formula C12H21F2N3O and a molecular weight of 261.32 g/mol. Its IUPAC name is 1-(2,2-difluoroethyl)-4-methyl-1,4,9-triazaspiro[5.5]undecane-9-carbaldehyde.

Molecular Properties

Compound Name1-(2,2-difluoroethyl)-4-methyl-1,4,9-triazaspiro[5.5]undecane-9-carbaldehyde
PubChem CID166115350
Molecular FormulaC12H21F2N3O
Molecular Weight261.32 g/mol
Exact Mass261.17
IUPAC Name1-(2,2-difluoroethyl)-4-methyl-1,4,9-triazaspiro[5.5]undecane-9-carbaldehyde
SMILESCN1CCN(CC(F)F)C2(CCN(C=O)CC2)C1
InChIInChI=1S/C12H21F2N3O/c1-15-6-7-17(8-11(13)14)12(9-15)2-4-16(10-18)5-3-12/h10-11H,2-9H2,1H3
InChIKeyWEOJGDCJHGLXMU-UHFFFAOYSA-N
XLogP0.49
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 50.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3,3-Difluoropiperidine-1-carbaldehyde;1-methyl-4-propan-2-ylpiperazine
CID 145233597
4,4-Difluoropiperidine-1-carbaldehyde;1-methyl-4-propan-2-ylpiperazine
CID 145233611
ethane;N,N,4-trimethyl-1-(2,2,2-trifluoroethyl)-1,4,9-triazaspiro[5.5]undecane-9-carboxamide
CID 166115517
N,N,4-trimethyl-1-(2,2,2-trifluoroethyl)-1,4,9-triazaspiro[5.5]undecane-9-carboxamide
CID 166115518
1-(2,2-difluoroethyl)-N,N,4-trimethyl-1,4,9-triazaspiro[5.5]undecane-9-carboxamide
CID 166115577
1-(2,2-difluoroethyl)-4-ethyl-N,N-dimethyl-1,4,9-triazaspiro[5.5]undecane-9-carboxamide
CID 167202031
1-(cyclopropylmethyl)-11,11-difluoro-4-methyl-1,4,9-triazaspiro[5.5]undecane-9-carbaldehyde;N,N-dimethylmethanamine;ethane
CID 168983752
4-[[4-(Trifluoromethyl)piperidin-1-yl]methyl]piperidine-1-carbaldehyde
CID 175527946
4-(4-Butylpiperazin-1-yl)-3,3-difluoropiperidine-1-carbaldehyde;ethane
CID 176558302
4-[[3,3-Difluoro-1-(2-methylpropyl)piperidin-4-yl]methyl]piperazine-1-carbaldehyde;2-methylpropane
CID 176558506
1-(Cyclopropylmethyl)-11,11-difluoro-4-methyl-1,4,9-triazaspiro[5.5]undecane-9-carbaldehyde
CID 168983753
4-(4-Butylpiperazin-1-yl)-3,3-difluoropiperidine-1-carbaldehyde
CID 176558303

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-difluoroethyl)-4-methyl-1,4,9-triazaspiro[5.5]undecane-9-carbaldehyde?
The IUPAC name of 1-(2,2-difluoroethyl)-4-methyl-1,4,9-triazaspiro[5.5]undecane-9-carbaldehyde (CID 166115350) is 1-(2,2-difluoroethyl)-4-methyl-1,4,9-triazaspiro[5.5]undecane-9-carbaldehyde.
What is the SMILES notation for 1-(2,2-difluoroethyl)-4-methyl-1,4,9-triazaspiro[5.5]undecane-9-carbaldehyde?
The canonical SMILES for 1-(2,2-difluoroethyl)-4-methyl-1,4,9-triazaspiro[5.5]undecane-9-carbaldehyde is 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?
The InChIKey is WEOJGDCJHGLXMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F2N3O/c1-15-6-7-17(8-11(13)14)12(9-15)2-4-16(10-18)5-3-12/h10-11H,2-9H2,1H3.
What are the key properties of 1-(2,2-difluoroethyl)-4-methyl-1,4,9-triazaspiro[5.5]undecane-9-carbaldehyde?
1-(2,2-difluoroethyl)-4-methyl-1,4,9-triazaspiro[5.5]undecane-9-carbaldehyde has a molecular weight of 261.32 g/mol, XLogP of 0.49, 3 rotatable bonds, 0 hydrogen bond donors, and 3 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 is sourced from PubChem (CID 166115350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).