1-chloro-3-(chloromethyl)-8-fluoro-4-methyloctane

C10H19Cl2F — CID 57111850

IUPAC1-chloro-3-(chloromethyl)-8-fluoro-4-methyloctane
SMILESCC(CCCCF)C(CCl)CCCl
InChIInChI=1S/C10H19Cl2F/c1-9(4-2-3-7-13)10(8-12)5-6-11/h9-10H,2-8H2,1H3
InChIKeyLDYOLJUNKGDQPR-UHFFFAOYSA-N
MW229.17 g/mol
LogP4.25
Rot. Bonds8

About 1-chloro-3-(chloromethyl)-8-fluoro-4-methyloctane

1-chloro-3-(chloromethyl)-8-fluoro-4-methyloctane (PubChem CID 57111850) has the molecular formula C10H19Cl2F and a molecular weight of 229.17 g/mol. Its IUPAC name is 1-chloro-3-(chloromethyl)-8-fluoro-4-methyloctane.

Molecular Properties

Compound Name1-chloro-3-(chloromethyl)-8-fluoro-4-methyloctane
PubChem CID57111850
Molecular FormulaC10H19Cl2F
Molecular Weight229.17 g/mol
Exact Mass228.08
IUPAC Name1-chloro-3-(chloromethyl)-8-fluoro-4-methyloctane
SMILESCC(CCCCF)C(CCl)CCCl
InChIInChI=1S/C10H19Cl2F/c1-9(4-2-3-7-13)10(8-12)5-6-11/h9-10H,2-8H2,1H3
InChIKeyLDYOLJUNKGDQPR-UHFFFAOYSA-N
XLogP4.25
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.17
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-(chloromethyl)-8-fluoro-4-methyloctane?
The IUPAC name of 1-chloro-3-(chloromethyl)-8-fluoro-4-methyloctane (CID 57111850) is 1-chloro-3-(chloromethyl)-8-fluoro-4-methyloctane.
What is the SMILES notation for 1-chloro-3-(chloromethyl)-8-fluoro-4-methyloctane?
The canonical SMILES for 1-chloro-3-(chloromethyl)-8-fluoro-4-methyloctane is CC(CCCCF)C(CCl)CCCl.
What is the InChIKey of 1-chloro-3-(chloromethyl)-8-fluoro-4-methyloctane?
The InChIKey is LDYOLJUNKGDQPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19Cl2F/c1-9(4-2-3-7-13)10(8-12)5-6-11/h9-10H,2-8H2,1H3.
What are the key properties of 1-chloro-3-(chloromethyl)-8-fluoro-4-methyloctane?
1-chloro-3-(chloromethyl)-8-fluoro-4-methyloctane has a molecular weight of 229.17 g/mol, XLogP of 4.25, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-(chloromethyl)-8-fluoro-4-methyloctane is sourced from PubChem (CID 57111850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).