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

C13H17BrClF — CID 66048101

IUPAC1-[2-(bromomethyl)-4-methylpentyl]-2-chloro-4-fluorobenzene
SMILESCC(C)CC(CBr)Cc1ccc(F)cc1Cl
InChIInChI=1S/C13H17BrClF/c1-9(2)5-10(8-14)6-11-3-4-12(16)7-13(11)15/h3-4,7,9-10H,5-6,8H2,1-2H3
InChIKeyNBTDJOMIZSCCQZ-UHFFFAOYSA-N
MW307.63 g/mol
LogP5.08
Rot. Bonds5

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

1-[2-(bromomethyl)-4-methylpentyl]-2-chloro-4-fluorobenzene (PubChem CID 66048101) has the molecular formula C13H17BrClF and a molecular weight of 307.63 g/mol. Its IUPAC name is 1-[2-(bromomethyl)-4-methylpentyl]-2-chloro-4-fluorobenzene.

Molecular Properties

Compound Name1-[2-(bromomethyl)-4-methylpentyl]-2-chloro-4-fluorobenzene
PubChem CID66048101
Molecular FormulaC13H17BrClF
Molecular Weight307.63 g/mol
Exact Mass306.02
IUPAC Name1-[2-(bromomethyl)-4-methylpentyl]-2-chloro-4-fluorobenzene
SMILESCC(C)CC(CBr)Cc1ccc(F)cc1Cl
InChIInChI=1S/C13H17BrClF/c1-9(2)5-10(8-14)6-11-3-4-12(16)7-13(11)15/h3-4,7,9-10H,5-6,8H2,1-2H3
InChIKeyNBTDJOMIZSCCQZ-UHFFFAOYSA-N
XLogP5.08
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 ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1-[2-(bromomethyl)-4-methylpentyl]-2-chloro-4-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-[2-(bromomethyl)-4-methylpentyl]-1,4-difluorobenzene
CID 66050500
1-[2-(bromomethyl)-3-(4-fluorophenyl)propyl]-2-chloro-4-fluorobenzene
CID 66042283
1-(2-chloro-4-fluorophenyl)propan-2-amine
CID 62600100
1-[2-(chloromethyl)-4-methylpentyl]-4-fluoro-2-methylbenzene
CID 114349869
2-chloro-1-[2-(1-chloroethyl)-3-methylbutyl]-4-fluorobenzene
CID 63472643
1,3-bis(2-chloro-4-fluorophenyl)-N-methylpropan-2-amine
CID 63419768
2-chloro-1-[2-(chloromethyl)-4-methylpentyl]-4-methylbenzene
CID 106870652
2-[(4-fluoro-2-methylphenyl)methyl]-4-methylpentan-1-ol
CID 114349814
2-[2-(bromomethyl)-3-(4-fluorophenyl)propyl]-1-chloro-4-fluorobenzene
CID 102621383
2-chloro-1-(2,2-diethoxyethyl)-4-fluorobenzene
CID 146004647
2-[3-bromo-2-(bromomethyl)propyl]-1,4-difluorobenzene
CID 79453351
2-[2-(bromomethyl)-4-methylpentyl]-1,3-difluorobenzene
CID 114934926

Frequently Asked Questions

What is the IUPAC name of 1-[2-(bromomethyl)-4-methylpentyl]-2-chloro-4-fluorobenzene?
The IUPAC name of 1-[2-(bromomethyl)-4-methylpentyl]-2-chloro-4-fluorobenzene (CID 66048101) is 1-[2-(bromomethyl)-4-methylpentyl]-2-chloro-4-fluorobenzene.
What is the SMILES notation for 1-[2-(bromomethyl)-4-methylpentyl]-2-chloro-4-fluorobenzene?
The canonical SMILES for 1-[2-(bromomethyl)-4-methylpentyl]-2-chloro-4-fluorobenzene is CC(C)CC(CBr)Cc1ccc(F)cc1Cl.
What is the InChIKey of 1-[2-(bromomethyl)-4-methylpentyl]-2-chloro-4-fluorobenzene?
The InChIKey is NBTDJOMIZSCCQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrClF/c1-9(2)5-10(8-14)6-11-3-4-12(16)7-13(11)15/h3-4,7,9-10H,5-6,8H2,1-2H3.
What are the key properties of 1-[2-(bromomethyl)-4-methylpentyl]-2-chloro-4-fluorobenzene?
1-[2-(bromomethyl)-4-methylpentyl]-2-chloro-4-fluorobenzene has a molecular weight of 307.63 g/mol, XLogP of 5.08, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(bromomethyl)-4-methylpentyl]-2-chloro-4-fluorobenzene is sourced from PubChem (CID 66048101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).