2-bromo-1-[2-(chloromethyl)-3-(4-fluorophenyl)propyl]-4-fluorobenzene

C16H14BrClF2 — CID 66035029

IUPAC2-bromo-1-[2-(chloromethyl)-3-(4-fluorophenyl)propyl]-4-fluorobenzene
SMILESFc1ccc(CC(CCl)Cc2ccc(F)cc2Br)cc1
InChIInChI=1S/C16H14BrClF2/c17-16-9-15(20)6-3-13(16)8-12(10-18)7-11-1-4-14(19)5-2-11/h1-6,9,12H,7-8,10H2
InChIKeyPEWZMFWLZQKNOR-UHFFFAOYSA-N
MW359.64 g/mol
LogP5.37
Rot. Bonds5

About 2-bromo-1-[2-(chloromethyl)-3-(4-fluorophenyl)propyl]-4-fluorobenzene

2-bromo-1-[2-(chloromethyl)-3-(4-fluorophenyl)propyl]-4-fluorobenzene (PubChem CID 66035029) has the molecular formula C16H14BrClF2 and a molecular weight of 359.64 g/mol. Its IUPAC name is 2-bromo-1-[2-(chloromethyl)-3-(4-fluorophenyl)propyl]-4-fluorobenzene.

Molecular Properties

Compound Name2-bromo-1-[2-(chloromethyl)-3-(4-fluorophenyl)propyl]-4-fluorobenzene
PubChem CID66035029
Molecular FormulaC16H14BrClF2
Molecular Weight359.64 g/mol
Exact Mass357.99
IUPAC Name2-bromo-1-[2-(chloromethyl)-3-(4-fluorophenyl)propyl]-4-fluorobenzene
SMILESFc1ccc(CC(CCl)Cc2ccc(F)cc2Br)cc1
InChIInChI=1S/C16H14BrClF2/c17-16-9-15(20)6-3-13(16)8-12(10-18)7-11-1-4-14(19)5-2-11/h1-6,9,12H,7-8,10H2
InChIKeyPEWZMFWLZQKNOR-UHFFFAOYSA-N
XLogP5.37
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.64
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 2-bromo-1-[2-(chloromethyl)-3-(4-fluorophenyl)propyl]-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-bromo-1-[3-chloro-2-(chloromethyl)propyl]-4-fluorobenzene
CID 79447558
2-[(2-bromo-4-fluorophenyl)methyl]-3-(4-fluorophenyl)propan-1-amine
CID 62529583
2-[2-[(4-bromophenyl)methyl]-3-chloropropyl]-1-chloro-4-fluorobenzene
CID 102621311
1-[2-(chloromethyl)-3-(4-fluorophenyl)propyl]-3,5-difluorobenzene
CID 105410889
2-bromo-4-[2-(chloromethyl)-3-(4-fluorophenyl)propyl]-1-methoxybenzene
CID 66035027
1-[2-(bromomethyl)-3-(4-fluorophenyl)propyl]-2-chloro-4-fluorobenzene
CID 66042283
1-[2-(chloromethyl)-3-(4-fluorophenyl)propyl]-2-methylbenzene
CID 66034591
2-[2-[(2-bromophenyl)methyl]-3-chloropropyl]-1,4-difluorobenzene
CID 66048611
3-bromo-2-[2-(chloromethyl)-3-(4-fluorophenyl)propyl]thiophene
CID 66035034
2-bromo-1-[2-(bromomethyl)-3-(3-bromophenyl)propyl]-4-fluorobenzene
CID 66041927
1,2-dichloro-3-[2-(chloromethyl)-3-(4-fluorophenyl)propyl]benzene
CID 107310776
2-[2-(bromomethyl)-3-(4-fluorophenyl)propyl]-1-chloro-4-fluorobenzene
CID 102621383

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-[2-(chloromethyl)-3-(4-fluorophenyl)propyl]-4-fluorobenzene?
The IUPAC name of 2-bromo-1-[2-(chloromethyl)-3-(4-fluorophenyl)propyl]-4-fluorobenzene (CID 66035029) is 2-bromo-1-[2-(chloromethyl)-3-(4-fluorophenyl)propyl]-4-fluorobenzene.
What is the SMILES notation for 2-bromo-1-[2-(chloromethyl)-3-(4-fluorophenyl)propyl]-4-fluorobenzene?
The canonical SMILES for 2-bromo-1-[2-(chloromethyl)-3-(4-fluorophenyl)propyl]-4-fluorobenzene is Fc1ccc(CC(CCl)Cc2ccc(F)cc2Br)cc1.
What is the InChIKey of 2-bromo-1-[2-(chloromethyl)-3-(4-fluorophenyl)propyl]-4-fluorobenzene?
The InChIKey is PEWZMFWLZQKNOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrClF2/c17-16-9-15(20)6-3-13(16)8-12(10-18)7-11-1-4-14(19)5-2-11/h1-6,9,12H,7-8,10H2.
What are the key properties of 2-bromo-1-[2-(chloromethyl)-3-(4-fluorophenyl)propyl]-4-fluorobenzene?
2-bromo-1-[2-(chloromethyl)-3-(4-fluorophenyl)propyl]-4-fluorobenzene has a molecular weight of 359.64 g/mol, XLogP of 5.37, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-[2-(chloromethyl)-3-(4-fluorophenyl)propyl]-4-fluorobenzene is sourced from PubChem (CID 66035029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).