3-(2,2,2-trifluoroethyl)-3-azabicyclo[3.1.1]heptane-6-carbaldehyde

C9H12F3NO — CID 145094891

IUPAC3-(2,2,2-trifluoroethyl)-3-azabicyclo[3.1.1]heptane-6-carbaldehyde
SMILESO=CC1C2CC1CN(CC(F)(F)F)C2
InChIInChI=1S/C9H12F3NO/c10-9(11,12)5-13-2-6-1-7(3-13)8(6)4-14/h4,6-8H,1-3,5H2
InChIKeyIQYUCHNCOLYUFY-UHFFFAOYSA-N
MW207.19 g/mol
LogP1.32
Rot. Bonds2

About 3-(2,2,2-trifluoroethyl)-3-azabicyclo[3.1.1]heptane-6-carbaldehyde

3-(2,2,2-trifluoroethyl)-3-azabicyclo[3.1.1]heptane-6-carbaldehyde (PubChem CID 145094891) has the molecular formula C9H12F3NO and a molecular weight of 207.19 g/mol. Its IUPAC name is 3-(2,2,2-trifluoroethyl)-3-azabicyclo[3.1.1]heptane-6-carbaldehyde.

Molecular Properties

Compound Name3-(2,2,2-trifluoroethyl)-3-azabicyclo[3.1.1]heptane-6-carbaldehyde
PubChem CID145094891
Molecular FormulaC9H12F3NO
Molecular Weight207.19 g/mol
Exact Mass207.09
IUPAC Name3-(2,2,2-trifluoroethyl)-3-azabicyclo[3.1.1]heptane-6-carbaldehyde
SMILESO=CC1C2CC1CN(CC(F)(F)F)C2
InChIInChI=1S/C9H12F3NO/c10-9(11,12)5-13-2-6-1-7(3-13)8(6)4-14/h4,6-8H,1-3,5H2
InChIKeyIQYUCHNCOLYUFY-UHFFFAOYSA-N
XLogP1.32
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.19
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-(2,2,2-trifluoroethyl)-3-azabicyclo[3.1.1]heptane-6-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[1-(2,2-Difluoroethyl)piperidin-3-yl]acetaldehyde
CID 84663160
2-[1-(2,2-Difluoropropyl)piperidin-3-yl]acetaldehyde
CID 84673162
2-[1-(3,3-Difluoropropyl)piperidin-3-yl]acetaldehyde
CID 84673170
2-[1-(2,2,2-Trifluoroethyl)piperidin-3-yl]acetaldehyde
CID 84676626
2-[1-(3,3-Difluorobutyl)piperidin-3-yl]acetaldehyde
CID 84684720
2-[1-(3,3,3-Trifluoropropyl)piperidin-3-yl]acetaldehyde
CID 84688220
2,2-Difluoro-2-(1-methylpiperidin-3-yl)acetaldehyde
CID 105436776
2-(1-Ethylpiperidin-3-yl)-2,2-difluoroacetaldehyde
CID 105444834
2,2-Difluoro-3-(1-methylpiperidin-4-yl)propanal
CID 105444838
3-Methyl-3-azabicyclo[3.1.1]heptane-6-carbaldehyde
CID 130942682

Frequently Asked Questions

What is the IUPAC name of 3-(2,2,2-trifluoroethyl)-3-azabicyclo[3.1.1]heptane-6-carbaldehyde?
The IUPAC name of 3-(2,2,2-trifluoroethyl)-3-azabicyclo[3.1.1]heptane-6-carbaldehyde (CID 145094891) is 3-(2,2,2-trifluoroethyl)-3-azabicyclo[3.1.1]heptane-6-carbaldehyde.
What is the SMILES notation for 3-(2,2,2-trifluoroethyl)-3-azabicyclo[3.1.1]heptane-6-carbaldehyde?
The canonical SMILES for 3-(2,2,2-trifluoroethyl)-3-azabicyclo[3.1.1]heptane-6-carbaldehyde is O=CC1C2CC1CN(CC(F)(F)F)C2.
What is the InChIKey of 3-(2,2,2-trifluoroethyl)-3-azabicyclo[3.1.1]heptane-6-carbaldehyde?
The InChIKey is IQYUCHNCOLYUFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3NO/c10-9(11,12)5-13-2-6-1-7(3-13)8(6)4-14/h4,6-8H,1-3,5H2.
What are the key properties of 3-(2,2,2-trifluoroethyl)-3-azabicyclo[3.1.1]heptane-6-carbaldehyde?
3-(2,2,2-trifluoroethyl)-3-azabicyclo[3.1.1]heptane-6-carbaldehyde has a molecular weight of 207.19 g/mol, XLogP of 1.32, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2,2-trifluoroethyl)-3-azabicyclo[3.1.1]heptane-6-carbaldehyde is sourced from PubChem (CID 145094891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).