1-(1-bromo-4-ethylhexan-2-yl)-4-chlorobenzene

C14H20BrCl — CID 82934984

IUPAC1-(1-bromo-4-ethylhexan-2-yl)-4-chlorobenzene
SMILESCCC(CC)CC(CBr)c1ccc(Cl)cc1
InChIInChI=1S/C14H20BrCl/c1-3-11(4-2)9-13(10-15)12-5-7-14(16)8-6-12/h5-8,11,13H,3-4,9-10H2,1-2H3
InChIKeyBZVMJHHZPSFKHD-UHFFFAOYSA-N
MW303.67 g/mol
LogP5.64
Rot. Bonds6

About 1-(1-bromo-4-ethylhexan-2-yl)-4-chlorobenzene

1-(1-bromo-4-ethylhexan-2-yl)-4-chlorobenzene (PubChem CID 82934984) has the molecular formula C14H20BrCl and a molecular weight of 303.67 g/mol. Its IUPAC name is 1-(1-bromo-4-ethylhexan-2-yl)-4-chlorobenzene.

Molecular Properties

Compound Name1-(1-bromo-4-ethylhexan-2-yl)-4-chlorobenzene
PubChem CID82934984
Molecular FormulaC14H20BrCl
Molecular Weight303.67 g/mol
Exact Mass302.04
IUPAC Name1-(1-bromo-4-ethylhexan-2-yl)-4-chlorobenzene
SMILESCCC(CC)CC(CBr)c1ccc(Cl)cc1
InChIInChI=1S/C14H20BrCl/c1-3-11(4-2)9-13(10-15)12-5-7-14(16)8-6-12/h5-8,11,13H,3-4,9-10H2,1-2H3
InChIKeyBZVMJHHZPSFKHD-UHFFFAOYSA-N
XLogP5.64
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500303.67
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2-(4-chlorophenyl)-N,4-diethylhexan-1-amine
CID 82930759
1-butan-2-yl-4-chlorobenzene;ethane
CID 91162250
2-(4-chlorophenyl)-4-ethyl-N-methyloctan-1-amine
CID 79441273
2-[3-bromo-2-(4-chlorophenyl)propyl]-5-ethylthiophene
CID 79434857
4-[4-(4-chlorophenyl)hexan-2-yl]phenol
CID 130398550
1-(1-bromo-3-phenylpropan-2-yl)-4-chlorobenzene
CID 79434100
1-[1-bromo-3-(4-tert-butylphenyl)propan-2-yl]-4-chlorobenzene
CID 79433622
1-[1-bromo-4-[2-(2-methoxyethoxy)ethoxy]butan-2-yl]-4-chlorobenzene
CID 104568762
1-[3-bromo-2-(4-chlorophenyl)propyl]-2,3-difluorobenzene
CID 79435343
1-(2-bromo-1-butan-2-yloxyethyl)-4-chlorobenzene
CID 30612
1-[1-bromo-3-(2-chlorophenyl)propan-2-yl]-4-chlorobenzene
CID 79434327
1-(2-bromo-1-ethoxyethyl)-4-chlorobenzene
CID 62113195

Frequently Asked Questions

What is the IUPAC name of 1-(1-bromo-4-ethylhexan-2-yl)-4-chlorobenzene?
The IUPAC name of 1-(1-bromo-4-ethylhexan-2-yl)-4-chlorobenzene (CID 82934984) is 1-(1-bromo-4-ethylhexan-2-yl)-4-chlorobenzene.
What is the SMILES notation for 1-(1-bromo-4-ethylhexan-2-yl)-4-chlorobenzene?
The canonical SMILES for 1-(1-bromo-4-ethylhexan-2-yl)-4-chlorobenzene is CCC(CC)CC(CBr)c1ccc(Cl)cc1.
What is the InChIKey of 1-(1-bromo-4-ethylhexan-2-yl)-4-chlorobenzene?
The InChIKey is BZVMJHHZPSFKHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrCl/c1-3-11(4-2)9-13(10-15)12-5-7-14(16)8-6-12/h5-8,11,13H,3-4,9-10H2,1-2H3.
What are the key properties of 1-(1-bromo-4-ethylhexan-2-yl)-4-chlorobenzene?
1-(1-bromo-4-ethylhexan-2-yl)-4-chlorobenzene has a molecular weight of 303.67 g/mol, XLogP of 5.64, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-bromo-4-ethylhexan-2-yl)-4-chlorobenzene is sourced from PubChem (CID 82934984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).