1-[1-bromo-2-(bromomethyl)-4-methylhexan-2-yl]-3-methylbenzene

C15H22Br2 — CID 79455740

IUPAC1-[1-bromo-2-(bromomethyl)-4-methylhexan-2-yl]-3-methylbenzene
SMILESCCC(C)CC(CBr)(CBr)c1cccc(C)c1
InChIInChI=1S/C15H22Br2/c1-4-12(2)9-15(10-16,11-17)14-7-5-6-13(3)8-14/h5-8,12H,4,9-11H2,1-3H3
InChIKeyZNFVBDQGYAUKQR-UHFFFAOYSA-N
MW362.15 g/mol
LogP5.46
Rot. Bonds6

About 1-[1-bromo-2-(bromomethyl)-4-methylhexan-2-yl]-3-methylbenzene

1-[1-bromo-2-(bromomethyl)-4-methylhexan-2-yl]-3-methylbenzene (PubChem CID 79455740) has the molecular formula C15H22Br2 and a molecular weight of 362.15 g/mol. Its IUPAC name is 1-[1-bromo-2-(bromomethyl)-4-methylhexan-2-yl]-3-methylbenzene.

Molecular Properties

Compound Name1-[1-bromo-2-(bromomethyl)-4-methylhexan-2-yl]-3-methylbenzene
PubChem CID79455740
Molecular FormulaC15H22Br2
Molecular Weight362.15 g/mol
Exact Mass360.01
IUPAC Name1-[1-bromo-2-(bromomethyl)-4-methylhexan-2-yl]-3-methylbenzene
SMILESCCC(C)CC(CBr)(CBr)c1cccc(C)c1
InChIInChI=1S/C15H22Br2/c1-4-12(2)9-15(10-16,11-17)14-7-5-6-13(3)8-14/h5-8,12H,4,9-11H2,1-3H3
InChIKeyZNFVBDQGYAUKQR-UHFFFAOYSA-N
XLogP5.46
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.15
LogP ≤ 55.46
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 1-[1-bromo-2-(bromomethyl)-4-methylhexan-2-yl]-3-methylbenzene?
The IUPAC name of 1-[1-bromo-2-(bromomethyl)-4-methylhexan-2-yl]-3-methylbenzene (CID 79455740) is 1-[1-bromo-2-(bromomethyl)-4-methylhexan-2-yl]-3-methylbenzene.
What is the SMILES notation for 1-[1-bromo-2-(bromomethyl)-4-methylhexan-2-yl]-3-methylbenzene?
The canonical SMILES for 1-[1-bromo-2-(bromomethyl)-4-methylhexan-2-yl]-3-methylbenzene is CCC(C)CC(CBr)(CBr)c1cccc(C)c1.
What is the InChIKey of 1-[1-bromo-2-(bromomethyl)-4-methylhexan-2-yl]-3-methylbenzene?
The InChIKey is ZNFVBDQGYAUKQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22Br2/c1-4-12(2)9-15(10-16,11-17)14-7-5-6-13(3)8-14/h5-8,12H,4,9-11H2,1-3H3.
What are the key properties of 1-[1-bromo-2-(bromomethyl)-4-methylhexan-2-yl]-3-methylbenzene?
1-[1-bromo-2-(bromomethyl)-4-methylhexan-2-yl]-3-methylbenzene has a molecular weight of 362.15 g/mol, XLogP of 5.46, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-bromo-2-(bromomethyl)-4-methylhexan-2-yl]-3-methylbenzene is sourced from PubChem (CID 79455740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).