3-[bis(trifluoromethyl)amino]propanal

C5H5F6NO — CID 58019316

IUPAC3-[bis(trifluoromethyl)amino]propanal
SMILESO=CCCN(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C5H5F6NO/c6-4(7,8)12(2-1-3-13)5(9,10)11/h3H,1-2H2
InChIKeyIPSKAEFYKZIKFH-UHFFFAOYSA-N
MW209.09 g/mol
LogP1.92
Rot. Bonds3

About 3-[bis(trifluoromethyl)amino]propanal

3-[bis(trifluoromethyl)amino]propanal (PubChem CID 58019316) has the molecular formula C5H5F6NO and a molecular weight of 209.09 g/mol. Its IUPAC name is 3-[bis(trifluoromethyl)amino]propanal.

Molecular Properties

Compound Name3-[bis(trifluoromethyl)amino]propanal
PubChem CID58019316
Molecular FormulaC5H5F6NO
Molecular Weight209.09 g/mol
Exact Mass209.03
IUPAC Name3-[bis(trifluoromethyl)amino]propanal
SMILESO=CCCN(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C5H5F6NO/c6-4(7,8)12(2-1-3-13)5(9,10)11/h3H,1-2H2
InChIKeyIPSKAEFYKZIKFH-UHFFFAOYSA-N
XLogP1.92
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.09
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[Bis(trifluoromethyl)amino]butanal
CID 58019335
3-[Methyl(2,2,2-trifluoroethyl)amino]propanal
CID 63039019
3-[Ethyl(2,2,2-trifluoroethyl)amino]propanal
CID 63041477
3-[Propyl(2,2,2-trifluoroethyl)amino]propanal
CID 63041669
3-[Methyl(3,3,3-trifluoropropyl)amino]propanal
CID 65537872
3-[2,2-Difluoroethyl(methyl)amino]propanal
CID 116315871
3-[2,2-Difluoroethyl(ethyl)amino]propanal
CID 169170522
3-(Dimethylamino)propanal;fluoromethane
CID 163236166

Frequently Asked Questions

What is the IUPAC name of 3-[bis(trifluoromethyl)amino]propanal?
The IUPAC name of 3-[bis(trifluoromethyl)amino]propanal (CID 58019316) is 3-[bis(trifluoromethyl)amino]propanal.
What is the SMILES notation for 3-[bis(trifluoromethyl)amino]propanal?
The canonical SMILES for 3-[bis(trifluoromethyl)amino]propanal is O=CCCN(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 3-[bis(trifluoromethyl)amino]propanal?
The InChIKey is IPSKAEFYKZIKFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5F6NO/c6-4(7,8)12(2-1-3-13)5(9,10)11/h3H,1-2H2.
What are the key properties of 3-[bis(trifluoromethyl)amino]propanal?
3-[bis(trifluoromethyl)amino]propanal has a molecular weight of 209.09 g/mol, XLogP of 1.92, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[bis(trifluoromethyl)amino]propanal is sourced from PubChem (CID 58019316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).