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

C9H16F3NO — CID 62276023

IUPAC2-methyl-2-[[methyl(2,2,2-trifluoroethyl)amino]methyl]butanal
SMILESCCC(C)(C=O)CN(C)CC(F)(F)F
InChIInChI=1S/C9H16F3NO/c1-4-8(2,7-14)5-13(3)6-9(10,11)12/h7H,4-6H2,1-3H3
InChIKeyADJICJJZTSENRM-UHFFFAOYSA-N
MW211.23 g/mol
LogP2.10
Rot. Bonds5

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

2-methyl-2-[[methyl(2,2,2-trifluoroethyl)amino]methyl]butanal (PubChem CID 62276023) has the molecular formula C9H16F3NO and a molecular weight of 211.23 g/mol. Its IUPAC name is 2-methyl-2-[[methyl(2,2,2-trifluoroethyl)amino]methyl]butanal.

Molecular Properties

Compound Name2-methyl-2-[[methyl(2,2,2-trifluoroethyl)amino]methyl]butanal
PubChem CID62276023
Molecular FormulaC9H16F3NO
Molecular Weight211.23 g/mol
Exact Mass211.12
IUPAC Name2-methyl-2-[[methyl(2,2,2-trifluoroethyl)amino]methyl]butanal
SMILESCCC(C)(C=O)CN(C)CC(F)(F)F
InChIInChI=1S/C9H16F3NO/c1-4-8(2,7-14)5-13(3)6-9(10,11)12/h7H,4-6H2,1-3H3
InChIKeyADJICJJZTSENRM-UHFFFAOYSA-N
XLogP2.10
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.23
LogP ≤ 52.10
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-methyl-2-[[methyl(2,2,2-trifluoroethyl)amino]methyl]butanal?
The IUPAC name of 2-methyl-2-[[methyl(2,2,2-trifluoroethyl)amino]methyl]butanal (CID 62276023) is 2-methyl-2-[[methyl(2,2,2-trifluoroethyl)amino]methyl]butanal.
What is the SMILES notation for 2-methyl-2-[[methyl(2,2,2-trifluoroethyl)amino]methyl]butanal?
The canonical SMILES for 2-methyl-2-[[methyl(2,2,2-trifluoroethyl)amino]methyl]butanal is CCC(C)(C=O)CN(C)CC(F)(F)F.
What is the InChIKey of 2-methyl-2-[[methyl(2,2,2-trifluoroethyl)amino]methyl]butanal?
The InChIKey is ADJICJJZTSENRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F3NO/c1-4-8(2,7-14)5-13(3)6-9(10,11)12/h7H,4-6H2,1-3H3.
What are the key properties of 2-methyl-2-[[methyl(2,2,2-trifluoroethyl)amino]methyl]butanal?
2-methyl-2-[[methyl(2,2,2-trifluoroethyl)amino]methyl]butanal has a molecular weight of 211.23 g/mol, XLogP of 2.10, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[[methyl(2,2,2-trifluoroethyl)amino]methyl]butanal is sourced from PubChem (CID 62276023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).