1-bromo-2-chloro-4-(4-chloro-2-methylpentan-2-yl)-3-fluorobenzene

C12H14BrCl2F — CID 106763531

IUPAC1-bromo-2-chloro-4-(4-chloro-2-methylpentan-2-yl)-3-fluorobenzene
SMILESCC(Cl)CC(C)(C)c1ccc(Br)c(Cl)c1F
InChIInChI=1S/C12H14BrCl2F/c1-7(14)6-12(2,3)8-4-5-9(13)10(15)11(8)16/h4-5,7H,6H2,1-3H3
InChIKeyPJWFQHCUDZWFGU-UHFFFAOYSA-N
MW328.05 g/mol
LogP5.54
Rot. Bonds3

About 1-bromo-2-chloro-4-(4-chloro-2-methylpentan-2-yl)-3-fluorobenzene

1-bromo-2-chloro-4-(4-chloro-2-methylpentan-2-yl)-3-fluorobenzene (PubChem CID 106763531) has the molecular formula C12H14BrCl2F and a molecular weight of 328.05 g/mol. Its IUPAC name is 1-bromo-2-chloro-4-(4-chloro-2-methylpentan-2-yl)-3-fluorobenzene.

Molecular Properties

Compound Name1-bromo-2-chloro-4-(4-chloro-2-methylpentan-2-yl)-3-fluorobenzene
PubChem CID106763531
Molecular FormulaC12H14BrCl2F
Molecular Weight328.05 g/mol
Exact Mass325.96
IUPAC Name1-bromo-2-chloro-4-(4-chloro-2-methylpentan-2-yl)-3-fluorobenzene
SMILESCC(Cl)CC(C)(C)c1ccc(Br)c(Cl)c1F
InChIInChI=1S/C12H14BrCl2F/c1-7(14)6-12(2,3)8-4-5-9(13)10(15)11(8)16/h4-5,7H,6H2,1-3H3
InChIKeyPJWFQHCUDZWFGU-UHFFFAOYSA-N
XLogP5.54
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.05
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

1-(4-chloro-2-methylpentan-2-yl)-2,3-difluoro-4-methylbenzene
CID 107514442
3-(4-bromo-3-chloro-2-fluorophenyl)-N-tert-butyl-3-methylbutan-1-amine
CID 106763830
2-(4-bromo-3-chloro-2-fluorophenyl)-1-(4-fluorophenyl)propan-2-amine
CID 106761676
1-(4-chloro-2-methylpentan-2-yl)-2-(trifluoromethyl)benzene
CID 64715364
1-(4-bromo-3-chloro-2-fluorophenyl)-1-(4-methylphenyl)ethanol
CID 106761227
1-bromo-3-chloro-2-(4-chloro-2-methylpentan-2-yl)benzene
CID 130505893
2-(4-bromo-3-chloro-2-fluorophenyl)-1-(propylamino)propan-2-ol
CID 106763756
1-(4-bromo-3-chloro-2-fluorophenyl)-1-(4-bromo-2-chlorophenyl)ethanol
CID 106761513
1-(4-bromo-3-chloro-2-fluorophenyl)-N,3,3-trimethylbutan-1-amine
CID 106762511
3-(4-bromo-3-chloro-2-fluorophenyl)-N-tert-butyl-2-methylpropan-1-amine
CID 106763465
1-(4-bromo-3-chloro-2-fluorophenyl)-1-(2-fluorophenyl)propan-1-amine
CID 106761671
(4-bromo-3-chloro-2-fluorophenyl)-dicyclopropylmethanol
CID 112743426

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-chloro-4-(4-chloro-2-methylpentan-2-yl)-3-fluorobenzene?
The IUPAC name of 1-bromo-2-chloro-4-(4-chloro-2-methylpentan-2-yl)-3-fluorobenzene (CID 106763531) is 1-bromo-2-chloro-4-(4-chloro-2-methylpentan-2-yl)-3-fluorobenzene.
What is the SMILES notation for 1-bromo-2-chloro-4-(4-chloro-2-methylpentan-2-yl)-3-fluorobenzene?
The canonical SMILES for 1-bromo-2-chloro-4-(4-chloro-2-methylpentan-2-yl)-3-fluorobenzene is CC(Cl)CC(C)(C)c1ccc(Br)c(Cl)c1F.
What is the InChIKey of 1-bromo-2-chloro-4-(4-chloro-2-methylpentan-2-yl)-3-fluorobenzene?
The InChIKey is PJWFQHCUDZWFGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrCl2F/c1-7(14)6-12(2,3)8-4-5-9(13)10(15)11(8)16/h4-5,7H,6H2,1-3H3.
What are the key properties of 1-bromo-2-chloro-4-(4-chloro-2-methylpentan-2-yl)-3-fluorobenzene?
1-bromo-2-chloro-4-(4-chloro-2-methylpentan-2-yl)-3-fluorobenzene has a molecular weight of 328.05 g/mol, XLogP of 5.54, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-chloro-4-(4-chloro-2-methylpentan-2-yl)-3-fluorobenzene is sourced from PubChem (CID 106763531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).