2-(2-bromo-4,5,5-trimethylhexyl)-1-chloro-3-fluorobenzene

C15H21BrClF — CID 63834399

IUPAC2-(2-bromo-4,5,5-trimethylhexyl)-1-chloro-3-fluorobenzene
SMILESCC(CC(Br)Cc1c(F)cccc1Cl)C(C)(C)C
InChIInChI=1S/C15H21BrClF/c1-10(15(2,3)4)8-11(16)9-12-13(17)6-5-7-14(12)18/h5-7,10-11H,8-9H2,1-4H3
InChIKeyMETGBFLDFVNPGH-UHFFFAOYSA-N
MW335.69 g/mol
LogP5.86
Rot. Bonds4

About 2-(2-bromo-4,5,5-trimethylhexyl)-1-chloro-3-fluorobenzene

2-(2-bromo-4,5,5-trimethylhexyl)-1-chloro-3-fluorobenzene (PubChem CID 63834399) has the molecular formula C15H21BrClF and a molecular weight of 335.69 g/mol. Its IUPAC name is 2-(2-bromo-4,5,5-trimethylhexyl)-1-chloro-3-fluorobenzene.

Molecular Properties

Compound Name2-(2-bromo-4,5,5-trimethylhexyl)-1-chloro-3-fluorobenzene
PubChem CID63834399
Molecular FormulaC15H21BrClF
Molecular Weight335.69 g/mol
Exact Mass334.05
IUPAC Name2-(2-bromo-4,5,5-trimethylhexyl)-1-chloro-3-fluorobenzene
SMILESCC(CC(Br)Cc1c(F)cccc1Cl)C(C)(C)C
InChIInChI=1S/C15H21BrClF/c1-10(15(2,3)4)8-11(16)9-12-13(17)6-5-7-14(12)18/h5-7,10-11H,8-9H2,1-4H3
InChIKeyMETGBFLDFVNPGH-UHFFFAOYSA-N
XLogP5.86
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.69
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 2-(2-bromo-4,5,5-trimethylhexyl)-1-chloro-3-fluorobenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(4-bromo-2-methylpentyl)-1-chloro-3-fluorobenzene
CID 64720594
1-chloro-2-(2-chloropropyl)-3-fluorobenzene
CID 63016068
5-(2-chloro-6-fluorophenyl)-4-methylpentan-2-amine
CID 64721399
3-(2-chloro-6-fluorophenyl)-2-methylpropan-1-ol
CID 66059359
1-(2-chloro-6-fluorophenyl)-N,3-dimethylbutan-2-amine
CID 61079503
3-(2-chloro-6-fluorophenyl)-N,2-dimethylpropan-1-amine
CID 62531287
2-[1-bromo-2-(2-chloro-6-fluorophenyl)ethyl]-5-chlorofuran
CID 106689728
1-(2,3-difluorophenyl)-3,4,4-trimethylpentan-1-amine
CID 115861931
2-[2-bromo-2-(4-fluorophenyl)ethyl]-1-chloro-3-fluorobenzene
CID 63436939
(2S)-3-(2-chloro-6-fluorophenyl)-2-methylpropanoic acid
CID 42327266
1-(2-chloro-6-fluorophenyl)-4,4-dimethylpentan-3-amine
CID 61495975
2-(4-bromophenyl)-1-(2-chloro-6-fluorophenyl)propan-2-ol
CID 63406670

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-4,5,5-trimethylhexyl)-1-chloro-3-fluorobenzene?
The IUPAC name of 2-(2-bromo-4,5,5-trimethylhexyl)-1-chloro-3-fluorobenzene (CID 63834399) is 2-(2-bromo-4,5,5-trimethylhexyl)-1-chloro-3-fluorobenzene.
What is the SMILES notation for 2-(2-bromo-4,5,5-trimethylhexyl)-1-chloro-3-fluorobenzene?
The canonical SMILES for 2-(2-bromo-4,5,5-trimethylhexyl)-1-chloro-3-fluorobenzene is CC(CC(Br)Cc1c(F)cccc1Cl)C(C)(C)C.
What is the InChIKey of 2-(2-bromo-4,5,5-trimethylhexyl)-1-chloro-3-fluorobenzene?
The InChIKey is METGBFLDFVNPGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrClF/c1-10(15(2,3)4)8-11(16)9-12-13(17)6-5-7-14(12)18/h5-7,10-11H,8-9H2,1-4H3.
What are the key properties of 2-(2-bromo-4,5,5-trimethylhexyl)-1-chloro-3-fluorobenzene?
2-(2-bromo-4,5,5-trimethylhexyl)-1-chloro-3-fluorobenzene has a molecular weight of 335.69 g/mol, XLogP of 5.86, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-4,5,5-trimethylhexyl)-1-chloro-3-fluorobenzene is sourced from PubChem (CID 63834399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).