4-bromo-1-chloro-4-methylpentane

C6H12BrCl — CID 11344661

IUPAC4-bromo-1-chloro-4-methylpentane
SMILESCC(C)(Br)CCCCl
InChIInChI=1S/C6H12BrCl/c1-6(2,7)4-3-5-8/h3-5H2,1-2H3
InChIKeyPNMDKPSQHHFTFA-UHFFFAOYSA-N
MW199.52 g/mol
LogP3.18
Rot. Bonds3

About 4-bromo-1-chloro-4-methylpentane

4-bromo-1-chloro-4-methylpentane (PubChem CID 11344661) has the molecular formula C6H12BrCl and a molecular weight of 199.52 g/mol. Its IUPAC name is 4-bromo-1-chloro-4-methylpentane.

Molecular Properties

Compound Name4-bromo-1-chloro-4-methylpentane
PubChem CID11344661
Molecular FormulaC6H12BrCl
Molecular Weight199.52 g/mol
Exact Mass197.98
IUPAC Name4-bromo-1-chloro-4-methylpentane
SMILESCC(C)(Br)CCCCl
InChIInChI=1S/C6H12BrCl/c1-6(2,7)4-3-5-8/h3-5H2,1-2H3
InChIKeyPNMDKPSQHHFTFA-UHFFFAOYSA-N
XLogP3.18
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.52
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-chloro-4-methylpentane?
The IUPAC name of 4-bromo-1-chloro-4-methylpentane (CID 11344661) is 4-bromo-1-chloro-4-methylpentane.
What is the SMILES notation for 4-bromo-1-chloro-4-methylpentane?
The canonical SMILES for 4-bromo-1-chloro-4-methylpentane is CC(C)(Br)CCCCl.
What is the InChIKey of 4-bromo-1-chloro-4-methylpentane?
The InChIKey is PNMDKPSQHHFTFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12BrCl/c1-6(2,7)4-3-5-8/h3-5H2,1-2H3.
What are the key properties of 4-bromo-1-chloro-4-methylpentane?
4-bromo-1-chloro-4-methylpentane has a molecular weight of 199.52 g/mol, XLogP of 3.18, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-chloro-4-methylpentane is sourced from PubChem (CID 11344661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).