1,3-difluoro-2-methyloctane

C9H18F2 — CID 134441598

IUPAC1,3-difluoro-2-methyloctane
SMILESCCCCCC(F)C(C)CF
InChIInChI=1S/C9H18F2/c1-3-4-5-6-9(11)8(2)7-10/h8-9H,3-7H2,1-2H3
InChIKeySCHOOHBYJOPMJT-UHFFFAOYSA-N
MW164.24 g/mol
LogP3.51
Rot. Bonds6

About 1,3-difluoro-2-methyloctane

1,3-difluoro-2-methyloctane (PubChem CID 134441598) has the molecular formula C9H18F2 and a molecular weight of 164.24 g/mol. Its IUPAC name is 1,3-difluoro-2-methyloctane.

Molecular Properties

Compound Name1,3-difluoro-2-methyloctane
PubChem CID134441598
Molecular FormulaC9H18F2
Molecular Weight164.24 g/mol
Exact Mass164.14
IUPAC Name1,3-difluoro-2-methyloctane
SMILESCCCCCC(F)C(C)CF
InChIInChI=1S/C9H18F2/c1-3-4-5-6-9(11)8(2)7-10/h8-9H,3-7H2,1-2H3
InChIKeySCHOOHBYJOPMJT-UHFFFAOYSA-N
XLogP3.51
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.24
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1,3-difluoro-2-methyloctane 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

6-[(2S)-1-fluoropropan-2-yl]tridecane
CID 154930317
5-fluoro-6-methyldecane
CID 123598559
2-fluorohenicosane
CID 91354486
11,12-dimethyltricosane
CID 173430605
16,17-dimethyltritriacontane
CID 91506561
(10S,11S)-10,11-dimethylicosane
CID 14870619
11,12-dimethyloctacosane
CID 23345853
8,9-dimethylhexacosane
CID 160651612
(2R,3S,4R)-2,3,4-trifluorononane
CID 102212838
4-fluoro-3-methyloctane
CID 89416555
3-fluoro-2-propan-2-ylundecan-1-amine
CID 107443718
7-(fluoromethyl)tetradecane
CID 155260324

Frequently Asked Questions

What is the IUPAC name of 1,3-difluoro-2-methyloctane?
The IUPAC name of 1,3-difluoro-2-methyloctane (CID 134441598) is 1,3-difluoro-2-methyloctane.
What is the SMILES notation for 1,3-difluoro-2-methyloctane?
The canonical SMILES for 1,3-difluoro-2-methyloctane is CCCCCC(F)C(C)CF.
What is the InChIKey of 1,3-difluoro-2-methyloctane?
The InChIKey is SCHOOHBYJOPMJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18F2/c1-3-4-5-6-9(11)8(2)7-10/h8-9H,3-7H2,1-2H3.
What are the key properties of 1,3-difluoro-2-methyloctane?
1,3-difluoro-2-methyloctane has a molecular weight of 164.24 g/mol, XLogP of 3.51, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-difluoro-2-methyloctane is sourced from PubChem (CID 134441598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).