1-(cyclopropylmethyl)-11,11-difluoro-4-methyl-1,4,9-triazaspiro[5.5]undecane-9-carbaldehyde

C14H23F2N3O — CID 168983753

IUPAC1-(cyclopropylmethyl)-11,11-difluoro-4-methyl-1,4,9-triazaspiro[5.5]undecane-9-carbaldehyde
SMILESCN1CCN(CC2CC2)C2(CCN(C=O)CC2(F)F)C1
InChIInChI=1S/C14H23F2N3O/c1-17-6-7-19(8-12-2-3-12)13(9-17)4-5-18(11-20)10-14(13,15)16/h11-12H,2-10H2,1H3
InChIKeyXSCCWDIQIZPBMP-UHFFFAOYSA-N
MW287.35 g/mol
LogP0.88
Rot. Bonds3

About 1-(cyclopropylmethyl)-11,11-difluoro-4-methyl-1,4,9-triazaspiro[5.5]undecane-9-carbaldehyde

1-(cyclopropylmethyl)-11,11-difluoro-4-methyl-1,4,9-triazaspiro[5.5]undecane-9-carbaldehyde (PubChem CID 168983753) has the molecular formula C14H23F2N3O and a molecular weight of 287.35 g/mol. Its IUPAC name is 1-(cyclopropylmethyl)-11,11-difluoro-4-methyl-1,4,9-triazaspiro[5.5]undecane-9-carbaldehyde.

Molecular Properties

Compound Name1-(cyclopropylmethyl)-11,11-difluoro-4-methyl-1,4,9-triazaspiro[5.5]undecane-9-carbaldehyde
PubChem CID168983753
Molecular FormulaC14H23F2N3O
Molecular Weight287.35 g/mol
Exact Mass287.18
IUPAC Name1-(cyclopropylmethyl)-11,11-difluoro-4-methyl-1,4,9-triazaspiro[5.5]undecane-9-carbaldehyde
SMILESCN1CCN(CC2CC2)C2(CCN(C=O)CC2(F)F)C1
InChIInChI=1S/C14H23F2N3O/c1-17-6-7-19(8-12-2-3-12)13(9-17)4-5-18(11-20)10-14(13,15)16/h11-12H,2-10H2,1H3
InChIKeyXSCCWDIQIZPBMP-UHFFFAOYSA-N
XLogP0.88
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.35
LogP ≤ 50.88
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

1-(cyclopropylmethyl)-11,11-difluoro-N,N,4-trimethyl-1,4,9-triazaspiro[5.5]undecane-9-carboxamide
CID 168983517
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-[[3,3-Difluoro-1-(2-methylpropyl)piperidin-4-yl]methyl]piperazine-1-carbaldehyde;2-methylpropane
CID 176558506
1-(2,2-Difluoroethyl)-4-methyl-1,4,9-triazaspiro[5.5]undecane-9-carbaldehyde
CID 166115350
4-(4-Butylpiperazin-1-yl)-3,3-difluoropiperidine-1-carbaldehyde
CID 176558303
4-[[3,3-Difluoro-1-(2-methylpropyl)piperidin-4-yl]methyl]piperazine-1-carbaldehyde
CID 176558507
3,3-Difluoro-4-(4-propan-2-ylpiperidin-1-yl)piperidine-1-carbaldehyde
CID 177134533
1-(2,2-difluoroethyl)-4-methyl-1,4,9-triazaspiro[5.5]undecane-9-carbaldehyde;N,N-dimethylmethanamine;ethane
CID 166115349
1-(cyclopropylmethyl)-3,3,4-trimethyl-1,4,9-triazaspiro[5.5]undecane-9-carbaldehyde;N,N-dimethylmethanamine;ethane
CID 172360365
1,4-Dimethyl-1,4,9-triazaspiro[5.5]undecane-9-carbaldehyde
CID 166115066
1-Ethyl-4-methyl-1,4,9-triazaspiro[5.5]undecane-9-carbaldehyde
CID 166115180

Frequently Asked Questions

What is the IUPAC name of 1-(cyclopropylmethyl)-11,11-difluoro-4-methyl-1,4,9-triazaspiro[5.5]undecane-9-carbaldehyde?
The IUPAC name of 1-(cyclopropylmethyl)-11,11-difluoro-4-methyl-1,4,9-triazaspiro[5.5]undecane-9-carbaldehyde (CID 168983753) is 1-(cyclopropylmethyl)-11,11-difluoro-4-methyl-1,4,9-triazaspiro[5.5]undecane-9-carbaldehyde.
What is the SMILES notation for 1-(cyclopropylmethyl)-11,11-difluoro-4-methyl-1,4,9-triazaspiro[5.5]undecane-9-carbaldehyde?
The canonical SMILES for 1-(cyclopropylmethyl)-11,11-difluoro-4-methyl-1,4,9-triazaspiro[5.5]undecane-9-carbaldehyde is CN1CCN(CC2CC2)C2(CCN(C=O)CC2(F)F)C1.
What is the InChIKey of 1-(cyclopropylmethyl)-11,11-difluoro-4-methyl-1,4,9-triazaspiro[5.5]undecane-9-carbaldehyde?
The InChIKey is XSCCWDIQIZPBMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23F2N3O/c1-17-6-7-19(8-12-2-3-12)13(9-17)4-5-18(11-20)10-14(13,15)16/h11-12H,2-10H2,1H3.
What are the key properties of 1-(cyclopropylmethyl)-11,11-difluoro-4-methyl-1,4,9-triazaspiro[5.5]undecane-9-carbaldehyde?
1-(cyclopropylmethyl)-11,11-difluoro-4-methyl-1,4,9-triazaspiro[5.5]undecane-9-carbaldehyde has a molecular weight of 287.35 g/mol, XLogP of 0.88, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclopropylmethyl)-11,11-difluoro-4-methyl-1,4,9-triazaspiro[5.5]undecane-9-carbaldehyde is sourced from PubChem (CID 168983753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).