1-[2-(3-bromophenyl)-3-chloro-2-(chloromethyl)propyl]-3-chloro-2-fluorobenzene

C16H13BrCl3F — CID 102864006

IUPAC1-[2-(3-bromophenyl)-3-chloro-2-(chloromethyl)propyl]-3-chloro-2-fluorobenzene
SMILESFc1c(Cl)cccc1CC(CCl)(CCl)c1cccc(Br)c1
InChIInChI=1S/C16H13BrCl3F/c17-13-5-2-4-12(7-13)16(9-18,10-19)8-11-3-1-6-14(20)15(11)21/h1-7H,8-10H2
InChIKeyCBYNTOMZVIGTII-UHFFFAOYSA-N
MW410.54 g/mol
LogP6.20
Rot. Bonds5

About 1-[2-(3-bromophenyl)-3-chloro-2-(chloromethyl)propyl]-3-chloro-2-fluorobenzene

1-[2-(3-bromophenyl)-3-chloro-2-(chloromethyl)propyl]-3-chloro-2-fluorobenzene (PubChem CID 102864006) has the molecular formula C16H13BrCl3F and a molecular weight of 410.54 g/mol. Its IUPAC name is 1-[2-(3-bromophenyl)-3-chloro-2-(chloromethyl)propyl]-3-chloro-2-fluorobenzene.

Molecular Properties

Compound Name1-[2-(3-bromophenyl)-3-chloro-2-(chloromethyl)propyl]-3-chloro-2-fluorobenzene
PubChem CID102864006
Molecular FormulaC16H13BrCl3F
Molecular Weight410.54 g/mol
Exact Mass407.93
IUPAC Name1-[2-(3-bromophenyl)-3-chloro-2-(chloromethyl)propyl]-3-chloro-2-fluorobenzene
SMILESFc1c(Cl)cccc1CC(CCl)(CCl)c1cccc(Br)c1
InChIInChI=1S/C16H13BrCl3F/c17-13-5-2-4-12(7-13)16(9-18,10-19)8-11-3-1-6-14(20)15(11)21/h1-7H,8-10H2
InChIKeyCBYNTOMZVIGTII-UHFFFAOYSA-N
XLogP6.20
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.54
LogP ≤ 56.20
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

2-[2-(3-bromophenyl)-3-chloro-2-(chloromethyl)propyl]-1,3-dichlorobenzene
CID 79444902
1-[2-(3-bromophenyl)-3-chloro-2-(chloromethyl)propyl]-2,4-difluorobenzene
CID 79444930
1-[2-(2-bromophenyl)-3-chloro-2-(chloromethyl)propyl]-3-chloro-2-fluorobenzene
CID 102864007
2-chloro-1-[3-chloro-2-(chloromethyl)-2-(3-chlorophenyl)propyl]-3-fluorobenzene
CID 115984651
1-[3-chloro-2-(chloromethyl)-2-(3-methylphenyl)propyl]-2,3-difluorobenzene
CID 79444033
1-chloro-3-[3-chloro-2-(chloromethyl)-2-methylpropyl]-2-fluorobenzene
CID 102863972
4-bromo-2-[3-chloro-2-(chloromethyl)-2-(4-chlorophenyl)propyl]-1-fluorobenzene
CID 79446799
1-bromo-3-[3-chloro-2-(chloromethyl)-2-(4-fluorophenyl)propyl]benzene
CID 79453905
2-(3-bromophenyl)-2-[(2-chloro-4-methylphenyl)methyl]propane-1,3-diol
CID 106870763
2-[3-bromo-2-(bromomethyl)-2-(3-bromophenyl)propyl]-4-fluoro-1-methylbenzene
CID 105376149
2-[3-chloro-2-(chloromethyl)-2-(3-fluorophenyl)propyl]-4-fluoro-1-methylbenzene
CID 105376123
1-[3-chloro-2-(chloromethyl)-2-(3-fluorophenyl)propyl]-2-methylbenzene
CID 79453063

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-bromophenyl)-3-chloro-2-(chloromethyl)propyl]-3-chloro-2-fluorobenzene?
The IUPAC name of 1-[2-(3-bromophenyl)-3-chloro-2-(chloromethyl)propyl]-3-chloro-2-fluorobenzene (CID 102864006) is 1-[2-(3-bromophenyl)-3-chloro-2-(chloromethyl)propyl]-3-chloro-2-fluorobenzene.
What is the SMILES notation for 1-[2-(3-bromophenyl)-3-chloro-2-(chloromethyl)propyl]-3-chloro-2-fluorobenzene?
The canonical SMILES for 1-[2-(3-bromophenyl)-3-chloro-2-(chloromethyl)propyl]-3-chloro-2-fluorobenzene is Fc1c(Cl)cccc1CC(CCl)(CCl)c1cccc(Br)c1.
What is the InChIKey of 1-[2-(3-bromophenyl)-3-chloro-2-(chloromethyl)propyl]-3-chloro-2-fluorobenzene?
The InChIKey is CBYNTOMZVIGTII-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrCl3F/c17-13-5-2-4-12(7-13)16(9-18,10-19)8-11-3-1-6-14(20)15(11)21/h1-7H,8-10H2.
What are the key properties of 1-[2-(3-bromophenyl)-3-chloro-2-(chloromethyl)propyl]-3-chloro-2-fluorobenzene?
1-[2-(3-bromophenyl)-3-chloro-2-(chloromethyl)propyl]-3-chloro-2-fluorobenzene has a molecular weight of 410.54 g/mol, XLogP of 6.20, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-bromophenyl)-3-chloro-2-(chloromethyl)propyl]-3-chloro-2-fluorobenzene is sourced from PubChem (CID 102864006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).