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

C12H22F3NO — CID 62276599

IUPAC2-ethyl-2-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]butanal
SMILESCCC(C=O)(CC)CN(CC(F)(F)F)C(C)C
InChIInChI=1S/C12H22F3NO/c1-5-11(6-2,9-17)7-16(10(3)4)8-12(13,14)15/h9-10H,5-8H2,1-4H3
InChIKeyNKZAQWRNHFDZPU-UHFFFAOYSA-N
MW253.31 g/mol
LogP3.26
Rot. Bonds7

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

2-ethyl-2-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]butanal (PubChem CID 62276599) has the molecular formula C12H22F3NO and a molecular weight of 253.31 g/mol. Its IUPAC name is 2-ethyl-2-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]butanal.

Molecular Properties

Compound Name2-ethyl-2-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]butanal
PubChem CID62276599
Molecular FormulaC12H22F3NO
Molecular Weight253.31 g/mol
Exact Mass253.17
IUPAC Name2-ethyl-2-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]butanal
SMILESCCC(C=O)(CC)CN(CC(F)(F)F)C(C)C
InChIInChI=1S/C12H22F3NO/c1-5-11(6-2,9-17)7-16(10(3)4)8-12(13,14)15/h9-10H,5-8H2,1-4H3
InChIKeyNKZAQWRNHFDZPU-UHFFFAOYSA-N
XLogP3.26
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.31
LogP ≤ 53.26
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-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]butanal?
The IUPAC name of 2-ethyl-2-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]butanal (CID 62276599) is 2-ethyl-2-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]butanal.
What is the SMILES notation for 2-ethyl-2-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]butanal?
The canonical SMILES for 2-ethyl-2-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]butanal is CCC(C=O)(CC)CN(CC(F)(F)F)C(C)C.
What is the InChIKey of 2-ethyl-2-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]butanal?
The InChIKey is NKZAQWRNHFDZPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22F3NO/c1-5-11(6-2,9-17)7-16(10(3)4)8-12(13,14)15/h9-10H,5-8H2,1-4H3.
What are the key properties of 2-ethyl-2-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]butanal?
2-ethyl-2-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]butanal has a molecular weight of 253.31 g/mol, XLogP of 3.26, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]butanal is sourced from PubChem (CID 62276599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).