3-[propan-2-yl(2,2,2-trifluoroethyl)amino]propanal

C8H14F3NO — CID 63038837

IUPAC3-[propan-2-yl(2,2,2-trifluoroethyl)amino]propanal
SMILESCC(C)N(CCC=O)CC(F)(F)F
InChIInChI=1S/C8H14F3NO/c1-7(2)12(4-3-5-13)6-8(9,10)11/h5,7H,3-4,6H2,1-2H3
InChIKeyMCFSIIUTFQETEW-UHFFFAOYSA-N
MW197.20 g/mol
LogP1.85
Rot. Bonds5

About 3-[propan-2-yl(2,2,2-trifluoroethyl)amino]propanal

3-[propan-2-yl(2,2,2-trifluoroethyl)amino]propanal (PubChem CID 63038837) has the molecular formula C8H14F3NO and a molecular weight of 197.20 g/mol. Its IUPAC name is 3-[propan-2-yl(2,2,2-trifluoroethyl)amino]propanal.

Molecular Properties

Compound Name3-[propan-2-yl(2,2,2-trifluoroethyl)amino]propanal
PubChem CID63038837
Molecular FormulaC8H14F3NO
Molecular Weight197.20 g/mol
Exact Mass197.10
IUPAC Name3-[propan-2-yl(2,2,2-trifluoroethyl)amino]propanal
SMILESCC(C)N(CCC=O)CC(F)(F)F
InChIInChI=1S/C8H14F3NO/c1-7(2)12(4-3-5-13)6-8(9,10)11/h5,7H,3-4,6H2,1-2H3
InChIKeyMCFSIIUTFQETEW-UHFFFAOYSA-N
XLogP1.85
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.20
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[propan-2-yl(2,2,2-trifluoroethyl)amino]propanal?
The IUPAC name of 3-[propan-2-yl(2,2,2-trifluoroethyl)amino]propanal (CID 63038837) is 3-[propan-2-yl(2,2,2-trifluoroethyl)amino]propanal.
What is the SMILES notation for 3-[propan-2-yl(2,2,2-trifluoroethyl)amino]propanal?
The canonical SMILES for 3-[propan-2-yl(2,2,2-trifluoroethyl)amino]propanal is CC(C)N(CCC=O)CC(F)(F)F.
What is the InChIKey of 3-[propan-2-yl(2,2,2-trifluoroethyl)amino]propanal?
The InChIKey is MCFSIIUTFQETEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14F3NO/c1-7(2)12(4-3-5-13)6-8(9,10)11/h5,7H,3-4,6H2,1-2H3.
What are the key properties of 3-[propan-2-yl(2,2,2-trifluoroethyl)amino]propanal?
3-[propan-2-yl(2,2,2-trifluoroethyl)amino]propanal has a molecular weight of 197.20 g/mol, XLogP of 1.85, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[propan-2-yl(2,2,2-trifluoroethyl)amino]propanal is sourced from PubChem (CID 63038837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).