3-[3,3-difluorobutyl(ethyl)amino]-2,2-dimethylpropanal

C11H21F2NO — CID 143181550

IUPAC3-[3,3-difluorobutyl(ethyl)amino]-2,2-dimethylpropanal
SMILESCCN(CCC(C)(F)F)CC(C)(C)C=O
InChIInChI=1S/C11H21F2NO/c1-5-14(7-6-11(4,12)13)8-10(2,3)9-15/h9H,5-8H2,1-4H3
InChIKeyVXMCWOZRMTYXHF-UHFFFAOYSA-N
MW221.29 g/mol
LogP2.58
Rot. Bonds7

About 3-[3,3-difluorobutyl(ethyl)amino]-2,2-dimethylpropanal

3-[3,3-difluorobutyl(ethyl)amino]-2,2-dimethylpropanal (PubChem CID 143181550) has the molecular formula C11H21F2NO and a molecular weight of 221.29 g/mol. Its IUPAC name is 3-[3,3-difluorobutyl(ethyl)amino]-2,2-dimethylpropanal.

Molecular Properties

Compound Name3-[3,3-difluorobutyl(ethyl)amino]-2,2-dimethylpropanal
PubChem CID143181550
Molecular FormulaC11H21F2NO
Molecular Weight221.29 g/mol
Exact Mass221.16
IUPAC Name3-[3,3-difluorobutyl(ethyl)amino]-2,2-dimethylpropanal
SMILESCCN(CCC(C)(F)F)CC(C)(C)C=O
InChIInChI=1S/C11H21F2NO/c1-5-14(7-6-11(4,12)13)8-10(2,3)9-15/h9H,5-8H2,1-4H3
InChIKeyVXMCWOZRMTYXHF-UHFFFAOYSA-N
XLogP2.58
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.29
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-[3,3-difluorobutyl(ethyl)amino]-2,2-dimethylpropanal with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[3,3-difluorobutyl(ethyl)amino]-2,2-dimethylpropanal?
The IUPAC name of 3-[3,3-difluorobutyl(ethyl)amino]-2,2-dimethylpropanal (CID 143181550) is 3-[3,3-difluorobutyl(ethyl)amino]-2,2-dimethylpropanal.
What is the SMILES notation for 3-[3,3-difluorobutyl(ethyl)amino]-2,2-dimethylpropanal?
The canonical SMILES for 3-[3,3-difluorobutyl(ethyl)amino]-2,2-dimethylpropanal is CCN(CCC(C)(F)F)CC(C)(C)C=O.
What is the InChIKey of 3-[3,3-difluorobutyl(ethyl)amino]-2,2-dimethylpropanal?
The InChIKey is VXMCWOZRMTYXHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21F2NO/c1-5-14(7-6-11(4,12)13)8-10(2,3)9-15/h9H,5-8H2,1-4H3.
What are the key properties of 3-[3,3-difluorobutyl(ethyl)amino]-2,2-dimethylpropanal?
3-[3,3-difluorobutyl(ethyl)amino]-2,2-dimethylpropanal has a molecular weight of 221.29 g/mol, XLogP of 2.58, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,3-difluorobutyl(ethyl)amino]-2,2-dimethylpropanal is sourced from PubChem (CID 143181550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).