[2-[(4S)-6,6-difluoro-3,4-dimethylheptan-3-yl]oxy-3-methylphenyl]methanimine

C17H25F2NO — CID 118214230

IUPAC[2-[(4S)-6,6-difluoro-3,4-dimethylheptan-3-yl]oxy-3-methylphenyl]methanimine
SMILES[H]/N=C/c1cccc(C)c1OC(C)(CC)[C@@H](C)CC(C)(F)F
InChIInChI=1S/C17H25F2NO/c1-6-16(4,13(3)10-17(5,18)19)21-15-12(2)8-7-9-14(15)11-20/h7-9,11,13,20H,6,10H2,1-5H3/b20-11+/t13-,16?/m0/s1
InChIKeyLGKWIHRKBUQCMA-LDOXXEEASA-N
MW297.39 g/mol
LogP5.22
Rot. Bonds7

About [2-[(4S)-6,6-difluoro-3,4-dimethylheptan-3-yl]oxy-3-methylphenyl]methanimine

[2-[(4S)-6,6-difluoro-3,4-dimethylheptan-3-yl]oxy-3-methylphenyl]methanimine (PubChem CID 118214230) has the molecular formula C17H25F2NO and a molecular weight of 297.39 g/mol. Its IUPAC name is [2-[(4S)-6,6-difluoro-3,4-dimethylheptan-3-yl]oxy-3-methylphenyl]methanimine.

Molecular Properties

Compound Name[2-[(4S)-6,6-difluoro-3,4-dimethylheptan-3-yl]oxy-3-methylphenyl]methanimine
PubChem CID118214230
Molecular FormulaC17H25F2NO
Molecular Weight297.39 g/mol
Exact Mass297.19
IUPAC Name[2-[(4S)-6,6-difluoro-3,4-dimethylheptan-3-yl]oxy-3-methylphenyl]methanimine
SMILES[H]/N=C/c1cccc(C)c1OC(C)(CC)[C@@H](C)CC(C)(F)F
InChIInChI=1S/C17H25F2NO/c1-6-16(4,13(3)10-17(5,18)19)21-15-12(2)8-7-9-14(15)11-20/h7-9,11,13,20H,6,10H2,1-5H3/b20-11+/t13-,16?/m0/s1
InChIKeyLGKWIHRKBUQCMA-LDOXXEEASA-N
XLogP5.22
TPSA33.08 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500297.39
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze [2-[(4S)-6,6-difluoro-3,4-dimethylheptan-3-yl]oxy-3-methylphenyl]methanimine 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-[(4S)-6,6-difluoro-3,4-dimethylheptan-3-yl]oxy-3-methylphenyl]methanimine?
The IUPAC name of [2-[(4S)-6,6-difluoro-3,4-dimethylheptan-3-yl]oxy-3-methylphenyl]methanimine (CID 118214230) is [2-[(4S)-6,6-difluoro-3,4-dimethylheptan-3-yl]oxy-3-methylphenyl]methanimine.
What is the SMILES notation for [2-[(4S)-6,6-difluoro-3,4-dimethylheptan-3-yl]oxy-3-methylphenyl]methanimine?
The canonical SMILES for [2-[(4S)-6,6-difluoro-3,4-dimethylheptan-3-yl]oxy-3-methylphenyl]methanimine is [H]/N=C/c1cccc(C)c1OC(C)(CC)[C@@H](C)CC(C)(F)F.
What is the InChIKey of [2-[(4S)-6,6-difluoro-3,4-dimethylheptan-3-yl]oxy-3-methylphenyl]methanimine?
The InChIKey is LGKWIHRKBUQCMA-LDOXXEEASA-N. The full InChI is InChI=1S/C17H25F2NO/c1-6-16(4,13(3)10-17(5,18)19)21-15-12(2)8-7-9-14(15)11-20/h7-9,11,13,20H,6,10H2,1-5H3/b20-11+/t13-,16?/m0/s1.
What are the key properties of [2-[(4S)-6,6-difluoro-3,4-dimethylheptan-3-yl]oxy-3-methylphenyl]methanimine?
[2-[(4S)-6,6-difluoro-3,4-dimethylheptan-3-yl]oxy-3-methylphenyl]methanimine has a molecular weight of 297.39 g/mol, XLogP of 5.22, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4S)-6,6-difluoro-3,4-dimethylheptan-3-yl]oxy-3-methylphenyl]methanimine is sourced from PubChem (CID 118214230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).