1-[3-bromo-2-(3-fluorophenyl)propyl]-2-chloro-4-methylbenzene

C16H15BrClF — CID 106870715

IUPAC1-[3-bromo-2-(3-fluorophenyl)propyl]-2-chloro-4-methylbenzene
SMILESCc1ccc(CC(CBr)c2cccc(F)c2)c(Cl)c1
InChIInChI=1S/C16H15BrClF/c1-11-5-6-13(16(18)7-11)8-14(10-17)12-3-2-4-15(19)9-12/h2-7,9,14H,8,10H2,1H3
InChIKeySXQZRBWODWZUBL-UHFFFAOYSA-N
MW341.65 g/mol
LogP5.51
Rot. Bonds4

About 1-[3-bromo-2-(3-fluorophenyl)propyl]-2-chloro-4-methylbenzene

1-[3-bromo-2-(3-fluorophenyl)propyl]-2-chloro-4-methylbenzene (PubChem CID 106870715) has the molecular formula C16H15BrClF and a molecular weight of 341.65 g/mol. Its IUPAC name is 1-[3-bromo-2-(3-fluorophenyl)propyl]-2-chloro-4-methylbenzene.

Molecular Properties

Compound Name1-[3-bromo-2-(3-fluorophenyl)propyl]-2-chloro-4-methylbenzene
PubChem CID106870715
Molecular FormulaC16H15BrClF
Molecular Weight341.65 g/mol
Exact Mass340.00
IUPAC Name1-[3-bromo-2-(3-fluorophenyl)propyl]-2-chloro-4-methylbenzene
SMILESCc1ccc(CC(CBr)c2cccc(F)c2)c(Cl)c1
InChIInChI=1S/C16H15BrClF/c1-11-5-6-13(16(18)7-11)8-14(10-17)12-3-2-4-15(19)9-12/h2-7,9,14H,8,10H2,1H3
InChIKeySXQZRBWODWZUBL-UHFFFAOYSA-N
XLogP5.51
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.65
LogP ≤ 55.51
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

1-[3-bromo-2-(3-methylphenyl)propyl]-2,4-dichlorobenzene
CID 79423428
3-(2-chloro-4-fluorophenyl)-2-(3-fluorophenyl)-N-methylpropan-1-amine
CID 79440147
3-(2-chloro-4-fluorophenyl)-N-methyl-2-(3-methylphenyl)propan-1-amine
CID 79416930
2-chloro-1-[2-(chloromethyl)-3-(3-fluorophenyl)propyl]-4-methylbenzene
CID 106870664
1-(2-chloro-4-methylphenyl)-3-(3-fluorophenyl)-N-methylpropan-2-amine
CID 106867013
1-[1-bromo-3-(2-chlorophenyl)propan-2-yl]-4-methylbenzene
CID 79436619
5-[3-bromo-2-(3-fluorophenyl)propyl]-4-chloro-1-ethyl-3-methylpyrazole
CID 79432479
3-(2-chloro-4-fluorophenyl)-2-(3-chlorophenyl)propan-1-amine
CID 79443118
4-[3-bromo-2-(3-fluorophenyl)propyl]-2-methyl-1,3-thiazole
CID 79430289
1-[3-bromo-2-(3-methylphenyl)propyl]-2-fluoro-3-methoxybenzene
CID 104795529
2-bromo-3-(2-chloro-4-methylphenyl)propanamide
CID 104512971
1-[1-bromo-3-(2-chlorophenyl)propan-2-yl]-4-fluorobenzene
CID 79435232

Frequently Asked Questions

What is the IUPAC name of 1-[3-bromo-2-(3-fluorophenyl)propyl]-2-chloro-4-methylbenzene?
The IUPAC name of 1-[3-bromo-2-(3-fluorophenyl)propyl]-2-chloro-4-methylbenzene (CID 106870715) is 1-[3-bromo-2-(3-fluorophenyl)propyl]-2-chloro-4-methylbenzene.
What is the SMILES notation for 1-[3-bromo-2-(3-fluorophenyl)propyl]-2-chloro-4-methylbenzene?
The canonical SMILES for 1-[3-bromo-2-(3-fluorophenyl)propyl]-2-chloro-4-methylbenzene is Cc1ccc(CC(CBr)c2cccc(F)c2)c(Cl)c1.
What is the InChIKey of 1-[3-bromo-2-(3-fluorophenyl)propyl]-2-chloro-4-methylbenzene?
The InChIKey is SXQZRBWODWZUBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrClF/c1-11-5-6-13(16(18)7-11)8-14(10-17)12-3-2-4-15(19)9-12/h2-7,9,14H,8,10H2,1H3.
What are the key properties of 1-[3-bromo-2-(3-fluorophenyl)propyl]-2-chloro-4-methylbenzene?
1-[3-bromo-2-(3-fluorophenyl)propyl]-2-chloro-4-methylbenzene has a molecular weight of 341.65 g/mol, XLogP of 5.51, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-bromo-2-(3-fluorophenyl)propyl]-2-chloro-4-methylbenzene is sourced from PubChem (CID 106870715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).