3-[2,2-difluoroethyl(2-hydroxyethyl)amino]propanal

C7H13F2NO2 — CID 107481167

IUPAC3-[2,2-difluoroethyl(2-hydroxyethyl)amino]propanal
SMILESO=CCCN(CCO)CC(F)F
InChIInChI=1S/C7H13F2NO2/c8-7(9)6-10(3-5-12)2-1-4-11/h4,7,12H,1-3,5-6H2
InChIKeyLZSBTCGKYOTDOI-UHFFFAOYSA-N
MW181.18 g/mol
LogP0.13
Rot. Bonds7

About 3-[2,2-difluoroethyl(2-hydroxyethyl)amino]propanal

3-[2,2-difluoroethyl(2-hydroxyethyl)amino]propanal (PubChem CID 107481167) has the molecular formula C7H13F2NO2 and a molecular weight of 181.18 g/mol. Its IUPAC name is 3-[2,2-difluoroethyl(2-hydroxyethyl)amino]propanal.

Molecular Properties

Compound Name3-[2,2-difluoroethyl(2-hydroxyethyl)amino]propanal
PubChem CID107481167
Molecular FormulaC7H13F2NO2
Molecular Weight181.18 g/mol
Exact Mass181.09
IUPAC Name3-[2,2-difluoroethyl(2-hydroxyethyl)amino]propanal
SMILESO=CCCN(CCO)CC(F)F
InChIInChI=1S/C7H13F2NO2/c8-7(9)6-10(3-5-12)2-1-4-11/h4,7,12H,1-3,5-6H2
InChIKeyLZSBTCGKYOTDOI-UHFFFAOYSA-N
XLogP0.13
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.18
LogP ≤ 50.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[2,2-Difluoroethyl(2-hydroxyethyl)amino]acetaldehyde
CID 107481231
3-[2-Hydroxyethyl(2,2,2-trifluoroethyl)amino]propanal
CID 107481282
2-[2-Hydroxyethyl(2,2,2-trifluoroethyl)amino]acetaldehyde
CID 107481343
3-[2,2-Difluoroethyl(2-hydroxyethyl)amino]-2,2-dimethylpropanal
CID 107486404
3-[2-Hydroxyethyl(2,2,2-trifluoroethyl)amino]-2,2-dimethylpropanal
CID 107486445
3-[Ethyl(2-hydroxyethyl)amino]propanal
CID 63040729
3-[2-Hydroxyethyl(methyl)amino]propanal
CID 63040730
3-[Bis(2-hydroxyethyl)amino]propanal
CID 63040917
2-Hydroxyethyl-dimethyl-(3-oxopropyl)azanium
CID 117910934

Frequently Asked Questions

What is the IUPAC name of 3-[2,2-difluoroethyl(2-hydroxyethyl)amino]propanal?
The IUPAC name of 3-[2,2-difluoroethyl(2-hydroxyethyl)amino]propanal (CID 107481167) is 3-[2,2-difluoroethyl(2-hydroxyethyl)amino]propanal.
What is the SMILES notation for 3-[2,2-difluoroethyl(2-hydroxyethyl)amino]propanal?
The canonical SMILES for 3-[2,2-difluoroethyl(2-hydroxyethyl)amino]propanal is O=CCCN(CCO)CC(F)F.
What is the InChIKey of 3-[2,2-difluoroethyl(2-hydroxyethyl)amino]propanal?
The InChIKey is LZSBTCGKYOTDOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13F2NO2/c8-7(9)6-10(3-5-12)2-1-4-11/h4,7,12H,1-3,5-6H2.
What are the key properties of 3-[2,2-difluoroethyl(2-hydroxyethyl)amino]propanal?
3-[2,2-difluoroethyl(2-hydroxyethyl)amino]propanal has a molecular weight of 181.18 g/mol, XLogP of 0.13, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,2-difluoroethyl(2-hydroxyethyl)amino]propanal is sourced from PubChem (CID 107481167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).