4-[2-(bromomethyl)-3-(2-chlorophenyl)propyl]-2-chloro-1-fluorobenzene

C16H14BrCl2F — CID 103042082

IUPAC4-[2-(bromomethyl)-3-(2-chlorophenyl)propyl]-2-chloro-1-fluorobenzene
SMILESFc1ccc(CC(CBr)Cc2ccccc2Cl)cc1Cl
InChIInChI=1S/C16H14BrCl2F/c17-10-12(8-13-3-1-2-4-14(13)18)7-11-5-6-16(20)15(19)9-11/h1-6,9,12H,7-8,10H2
InChIKeyRMGSCDWULKPMQG-UHFFFAOYSA-N
MW376.10 g/mol
LogP5.93
Rot. Bonds5

About 4-[2-(bromomethyl)-3-(2-chlorophenyl)propyl]-2-chloro-1-fluorobenzene

4-[2-(bromomethyl)-3-(2-chlorophenyl)propyl]-2-chloro-1-fluorobenzene (PubChem CID 103042082) has the molecular formula C16H14BrCl2F and a molecular weight of 376.10 g/mol. Its IUPAC name is 4-[2-(bromomethyl)-3-(2-chlorophenyl)propyl]-2-chloro-1-fluorobenzene.

Molecular Properties

Compound Name4-[2-(bromomethyl)-3-(2-chlorophenyl)propyl]-2-chloro-1-fluorobenzene
PubChem CID103042082
Molecular FormulaC16H14BrCl2F
Molecular Weight376.10 g/mol
Exact Mass373.96
IUPAC Name4-[2-(bromomethyl)-3-(2-chlorophenyl)propyl]-2-chloro-1-fluorobenzene
SMILESFc1ccc(CC(CBr)Cc2ccccc2Cl)cc1Cl
InChIInChI=1S/C16H14BrCl2F/c17-10-12(8-13-3-1-2-4-14(13)18)7-11-5-6-16(20)15(19)9-11/h1-6,9,12H,7-8,10H2
InChIKeyRMGSCDWULKPMQG-UHFFFAOYSA-N
XLogP5.93
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.10
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(bromomethyl)-3-(2-methylphenyl)propyl]-1,2-difluorobenzene
CID 82935081
1-[2-(bromomethyl)-3-(3-chlorophenyl)propyl]-2,3-difluorobenzene
CID 66042525
2-[2-(bromomethyl)-3-(2-chlorophenyl)propyl]-1,3-dichlorobenzene
CID 66042144
2-(3-chloro-4-fluorophenyl)-1-(2-chlorophenyl)ethanol
CID 103038949
2-[2-(bromomethyl)-3-(4-fluorophenyl)propyl]-1-chloro-4-fluorobenzene
CID 102621383
1-[2-(bromomethyl)-3-(4-fluorophenyl)propyl]-2-chloro-4-fluorobenzene
CID 66042283
2-chloro-4-[3-chloro-2-(2-chlorophenyl)propyl]-1-fluorobenzene
CID 103042096
2-[2-(chloromethyl)-3-(2-chlorophenyl)propyl]-1,4-difluorobenzene
CID 66048162
3-(3-chloro-4-fluorophenyl)-2-(2-chlorophenyl)propan-1-amine
CID 103041153
2-[2-(bromomethyl)-3-(4-methylphenyl)propyl]-1,4-dichlorobenzene
CID 66042274
1-(3-chloro-2-fluorophenyl)-3-(3-chloro-4-fluorophenyl)propan-2-ol
CID 103039694
1-[2-(bromomethyl)-3-(4-chlorophenyl)propyl]-2-chloro-4-methylbenzene
CID 106870696

Frequently Asked Questions

What is the IUPAC name of 4-[2-(bromomethyl)-3-(2-chlorophenyl)propyl]-2-chloro-1-fluorobenzene?
The IUPAC name of 4-[2-(bromomethyl)-3-(2-chlorophenyl)propyl]-2-chloro-1-fluorobenzene (CID 103042082) is 4-[2-(bromomethyl)-3-(2-chlorophenyl)propyl]-2-chloro-1-fluorobenzene.
What is the SMILES notation for 4-[2-(bromomethyl)-3-(2-chlorophenyl)propyl]-2-chloro-1-fluorobenzene?
The canonical SMILES for 4-[2-(bromomethyl)-3-(2-chlorophenyl)propyl]-2-chloro-1-fluorobenzene is Fc1ccc(CC(CBr)Cc2ccccc2Cl)cc1Cl.
What is the InChIKey of 4-[2-(bromomethyl)-3-(2-chlorophenyl)propyl]-2-chloro-1-fluorobenzene?
The InChIKey is RMGSCDWULKPMQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrCl2F/c17-10-12(8-13-3-1-2-4-14(13)18)7-11-5-6-16(20)15(19)9-11/h1-6,9,12H,7-8,10H2.
What are the key properties of 4-[2-(bromomethyl)-3-(2-chlorophenyl)propyl]-2-chloro-1-fluorobenzene?
4-[2-(bromomethyl)-3-(2-chlorophenyl)propyl]-2-chloro-1-fluorobenzene has a molecular weight of 376.10 g/mol, XLogP of 5.93, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(bromomethyl)-3-(2-chlorophenyl)propyl]-2-chloro-1-fluorobenzene is sourced from PubChem (CID 103042082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).