1,1-difluorohexoxymethylbenzene

C13H18F2O — CID 67797942

IUPAC1,1-difluorohexoxymethylbenzene
SMILESCCCCCC(F)(F)OCc1ccccc1
InChIInChI=1S/C13H18F2O/c1-2-3-7-10-13(14,15)16-11-12-8-5-4-6-9-12/h4-6,8-9H,2-3,7,10-11H2,1H3
InChIKeySMVMNOCENPRHPJ-UHFFFAOYSA-N
MW228.28 g/mol
LogP4.38
Rot. Bonds7

About 1,1-difluorohexoxymethylbenzene

1,1-difluorohexoxymethylbenzene (PubChem CID 67797942) has the molecular formula C13H18F2O and a molecular weight of 228.28 g/mol. Its IUPAC name is 1,1-difluorohexoxymethylbenzene.

Molecular Properties

Compound Name1,1-difluorohexoxymethylbenzene
PubChem CID67797942
Molecular FormulaC13H18F2O
Molecular Weight228.28 g/mol
Exact Mass228.13
IUPAC Name1,1-difluorohexoxymethylbenzene
SMILESCCCCCC(F)(F)OCc1ccccc1
InChIInChI=1S/C13H18F2O/c1-2-3-7-10-13(14,15)16-11-12-8-5-4-6-9-12/h4-6,8-9H,2-3,7,10-11H2,1H3
InChIKeySMVMNOCENPRHPJ-UHFFFAOYSA-N
XLogP4.38
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.28
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1,1-difluorohexoxymethylbenzene with MolForge

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

Launch Full Analysis

Related Compounds

2-methylhexan-2-yloxymethylbenzene
CID 134222440
4-methylheptan-4-yloxymethylbenzene
CID 20782055
5-hydroxy-5-phenylmethoxyoctadecanoic acid
CID 101300117
N-methyl-2-phenylmethoxypropan-2-amine
CID 144538471
(1,1-difluoro-2,2-dimethylpropoxy)methylbenzene
CID 58044547
dibenzyl 2-hexyl-2-nonylpropanedioate
CID 70122186
phenoxymethylbenzene;tetradecane
CID 175006528
trifluoro(2-phenylmethoxypropan-2-yl)boranuide
CID 153353035
1,1-difluoroheptylbenzene
CID 12070547
3-[dimethoxy(phenyl)methyl]undec-1-en-3-yloxymethylbenzene
CID 152634772
[2-(10-benzylnonadecan-10-yloxy)-2-nonylundecyl]benzene
CID 175936461
(1-benzylperoxy-1-nonylheptadecoxy)benzene
CID 159299896

Frequently Asked Questions

What is the IUPAC name of 1,1-difluorohexoxymethylbenzene?
The IUPAC name of 1,1-difluorohexoxymethylbenzene (CID 67797942) is 1,1-difluorohexoxymethylbenzene.
What is the SMILES notation for 1,1-difluorohexoxymethylbenzene?
The canonical SMILES for 1,1-difluorohexoxymethylbenzene is CCCCCC(F)(F)OCc1ccccc1.
What is the InChIKey of 1,1-difluorohexoxymethylbenzene?
The InChIKey is SMVMNOCENPRHPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F2O/c1-2-3-7-10-13(14,15)16-11-12-8-5-4-6-9-12/h4-6,8-9H,2-3,7,10-11H2,1H3.
What are the key properties of 1,1-difluorohexoxymethylbenzene?
1,1-difluorohexoxymethylbenzene has a molecular weight of 228.28 g/mol, XLogP of 4.38, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluorohexoxymethylbenzene is sourced from PubChem (CID 67797942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).