1-[2-(bromomethyl)-2-ethylbutyl]-4-chloro-2-fluorobenzene

C13H17BrClF — CID 114861988

IUPAC1-[2-(bromomethyl)-2-ethylbutyl]-4-chloro-2-fluorobenzene
SMILESCCC(CC)(CBr)Cc1ccc(Cl)cc1F
InChIInChI=1S/C13H17BrClF/c1-3-13(4-2,9-14)8-10-5-6-11(15)7-12(10)16/h5-7H,3-4,8-9H2,1-2H3
InChIKeyYJJMNWGITZSWBC-UHFFFAOYSA-N
MW307.63 g/mol
LogP5.22
Rot. Bonds5

About 1-[2-(bromomethyl)-2-ethylbutyl]-4-chloro-2-fluorobenzene

1-[2-(bromomethyl)-2-ethylbutyl]-4-chloro-2-fluorobenzene (PubChem CID 114861988) has the molecular formula C13H17BrClF and a molecular weight of 307.63 g/mol. Its IUPAC name is 1-[2-(bromomethyl)-2-ethylbutyl]-4-chloro-2-fluorobenzene.

Molecular Properties

Compound Name1-[2-(bromomethyl)-2-ethylbutyl]-4-chloro-2-fluorobenzene
PubChem CID114861988
Molecular FormulaC13H17BrClF
Molecular Weight307.63 g/mol
Exact Mass306.02
IUPAC Name1-[2-(bromomethyl)-2-ethylbutyl]-4-chloro-2-fluorobenzene
SMILESCCC(CC)(CBr)Cc1ccc(Cl)cc1F
InChIInChI=1S/C13H17BrClF/c1-3-13(4-2,9-14)8-10-5-6-11(15)7-12(10)16/h5-7H,3-4,8-9H2,1-2H3
InChIKeyYJJMNWGITZSWBC-UHFFFAOYSA-N
XLogP5.22
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500307.63
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1-[2-(bromomethyl)-2-ethylbutyl]-4-chloro-2-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

4-chloro-1-(2-ethyl-2-methylbutyl)-2-fluorobenzene
CID 70931596
2-[2,2-bis(bromomethyl)butyl]-1,4-difluorobenzene
CID 79455392
1-[2,2-bis(chloromethyl)-4-methylpentyl]-4-chloro-2-fluorobenzene
CID 114862219
2-[(4-chloro-2-fluorophenyl)methyl]-2-methylbutanenitrile
CID 114861473
1-bromo-2-[2-(bromomethyl)-2-ethylbutyl]-4-fluorobenzene
CID 66050911
1-[2,2-bis(chloromethyl)butyl]-2,4-dichlorobenzene
CID 79447331
1-(4-chloro-2-fluorophenyl)-2,3,3-trimethylbutan-2-ol
CID 114852559
1-(4-chloro-2-fluorophenyl)-2-(methoxymethyl)butan-2-amine
CID 114853514
2-[2-(bromomethyl)-2-ethylbutyl]-1,3-dichlorobenzene
CID 66048495
1-[3-bromo-2-(bromomethyl)-2-(3-fluorophenyl)propyl]-4-chloro-2-fluorobenzene
CID 114862293
1-[2-benzyl-3-chloro-2-(chloromethyl)propyl]-4-chloro-2-fluorobenzene
CID 114862213
2-[2,2-bis(bromomethyl)pentyl]-1-chloro-4-fluorobenzene
CID 102621604

Frequently Asked Questions

What is the IUPAC name of 1-[2-(bromomethyl)-2-ethylbutyl]-4-chloro-2-fluorobenzene?
The IUPAC name of 1-[2-(bromomethyl)-2-ethylbutyl]-4-chloro-2-fluorobenzene (CID 114861988) is 1-[2-(bromomethyl)-2-ethylbutyl]-4-chloro-2-fluorobenzene.
What is the SMILES notation for 1-[2-(bromomethyl)-2-ethylbutyl]-4-chloro-2-fluorobenzene?
The canonical SMILES for 1-[2-(bromomethyl)-2-ethylbutyl]-4-chloro-2-fluorobenzene is CCC(CC)(CBr)Cc1ccc(Cl)cc1F.
What is the InChIKey of 1-[2-(bromomethyl)-2-ethylbutyl]-4-chloro-2-fluorobenzene?
The InChIKey is YJJMNWGITZSWBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrClF/c1-3-13(4-2,9-14)8-10-5-6-11(15)7-12(10)16/h5-7H,3-4,8-9H2,1-2H3.
What are the key properties of 1-[2-(bromomethyl)-2-ethylbutyl]-4-chloro-2-fluorobenzene?
1-[2-(bromomethyl)-2-ethylbutyl]-4-chloro-2-fluorobenzene has a molecular weight of 307.63 g/mol, XLogP of 5.22, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(bromomethyl)-2-ethylbutyl]-4-chloro-2-fluorobenzene is sourced from PubChem (CID 114861988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).