2-methyl-6-(2,2,2-trifluoroethoxy)hexanal

C9H15F3O2 — CID 64666211

IUPAC2-methyl-6-(2,2,2-trifluoroethoxy)hexanal
SMILESCC(C=O)CCCCOCC(F)(F)F
InChIInChI=1S/C9H15F3O2/c1-8(6-13)4-2-3-5-14-7-9(10,11)12/h6,8H,2-5,7H2,1H3
InChIKeyJITCXQRRBSBZBY-UHFFFAOYSA-N
MW212.21 g/mol
LogP2.57
Rot. Bonds7

About 2-methyl-6-(2,2,2-trifluoroethoxy)hexanal

2-methyl-6-(2,2,2-trifluoroethoxy)hexanal (PubChem CID 64666211) has the molecular formula C9H15F3O2 and a molecular weight of 212.21 g/mol. Its IUPAC name is 2-methyl-6-(2,2,2-trifluoroethoxy)hexanal.

Molecular Properties

Compound Name2-methyl-6-(2,2,2-trifluoroethoxy)hexanal
PubChem CID64666211
Molecular FormulaC9H15F3O2
Molecular Weight212.21 g/mol
Exact Mass212.10
IUPAC Name2-methyl-6-(2,2,2-trifluoroethoxy)hexanal
SMILESCC(C=O)CCCCOCC(F)(F)F
InChIInChI=1S/C9H15F3O2/c1-8(6-13)4-2-3-5-14-7-9(10,11)12/h6,8H,2-5,7H2,1H3
InChIKeyJITCXQRRBSBZBY-UHFFFAOYSA-N
XLogP2.57
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.21
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-methyl-6-(2,2,2-trifluoroethoxy)hexanal with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-(2,2,2-trifluoroethoxy)hexanal?
The IUPAC name of 2-methyl-6-(2,2,2-trifluoroethoxy)hexanal (CID 64666211) is 2-methyl-6-(2,2,2-trifluoroethoxy)hexanal.
What is the SMILES notation for 2-methyl-6-(2,2,2-trifluoroethoxy)hexanal?
The canonical SMILES for 2-methyl-6-(2,2,2-trifluoroethoxy)hexanal is CC(C=O)CCCCOCC(F)(F)F.
What is the InChIKey of 2-methyl-6-(2,2,2-trifluoroethoxy)hexanal?
The InChIKey is JITCXQRRBSBZBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F3O2/c1-8(6-13)4-2-3-5-14-7-9(10,11)12/h6,8H,2-5,7H2,1H3.
What are the key properties of 2-methyl-6-(2,2,2-trifluoroethoxy)hexanal?
2-methyl-6-(2,2,2-trifluoroethoxy)hexanal has a molecular weight of 212.21 g/mol, XLogP of 2.57, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-(2,2,2-trifluoroethoxy)hexanal is sourced from PubChem (CID 64666211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).