2-ethyl-2-[[propyl(2,2,2-trifluoroethyl)amino]methyl]butanal

C12H22F3NO — CID 55050926

IUPAC2-ethyl-2-[[propyl(2,2,2-trifluoroethyl)amino]methyl]butanal
SMILESCCCN(CC(F)(F)F)CC(C=O)(CC)CC
InChIInChI=1S/C12H22F3NO/c1-4-7-16(9-12(13,14)15)8-11(5-2,6-3)10-17/h10H,4-9H2,1-3H3
InChIKeyYUJDADIBYGPNGO-UHFFFAOYSA-N
MW253.31 g/mol
LogP3.27
Rot. Bonds8

About 2-ethyl-2-[[propyl(2,2,2-trifluoroethyl)amino]methyl]butanal

2-ethyl-2-[[propyl(2,2,2-trifluoroethyl)amino]methyl]butanal (PubChem CID 55050926) has the molecular formula C12H22F3NO and a molecular weight of 253.31 g/mol. Its IUPAC name is 2-ethyl-2-[[propyl(2,2,2-trifluoroethyl)amino]methyl]butanal.

Molecular Properties

Compound Name2-ethyl-2-[[propyl(2,2,2-trifluoroethyl)amino]methyl]butanal
PubChem CID55050926
Molecular FormulaC12H22F3NO
Molecular Weight253.31 g/mol
Exact Mass253.17
IUPAC Name2-ethyl-2-[[propyl(2,2,2-trifluoroethyl)amino]methyl]butanal
SMILESCCCN(CC(F)(F)F)CC(C=O)(CC)CC
InChIInChI=1S/C12H22F3NO/c1-4-7-16(9-12(13,14)15)8-11(5-2,6-3)10-17/h10H,4-9H2,1-3H3
InChIKeyYUJDADIBYGPNGO-UHFFFAOYSA-N
XLogP3.27
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.31
LogP ≤ 53.27
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 2-ethyl-2-[[propyl(2,2,2-trifluoroethyl)amino]methyl]butanal?
The IUPAC name of 2-ethyl-2-[[propyl(2,2,2-trifluoroethyl)amino]methyl]butanal (CID 55050926) is 2-ethyl-2-[[propyl(2,2,2-trifluoroethyl)amino]methyl]butanal.
What is the SMILES notation for 2-ethyl-2-[[propyl(2,2,2-trifluoroethyl)amino]methyl]butanal?
The canonical SMILES for 2-ethyl-2-[[propyl(2,2,2-trifluoroethyl)amino]methyl]butanal is CCCN(CC(F)(F)F)CC(C=O)(CC)CC.
What is the InChIKey of 2-ethyl-2-[[propyl(2,2,2-trifluoroethyl)amino]methyl]butanal?
The InChIKey is YUJDADIBYGPNGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22F3NO/c1-4-7-16(9-12(13,14)15)8-11(5-2,6-3)10-17/h10H,4-9H2,1-3H3.
What are the key properties of 2-ethyl-2-[[propyl(2,2,2-trifluoroethyl)amino]methyl]butanal?
2-ethyl-2-[[propyl(2,2,2-trifluoroethyl)amino]methyl]butanal has a molecular weight of 253.31 g/mol, XLogP of 3.27, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-[[propyl(2,2,2-trifluoroethyl)amino]methyl]butanal is sourced from PubChem (CID 55050926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).