1-[2-(3-bromophenyl)-3-chloro-2-(chloromethyl)propyl]-2,4-difluorobenzene

C16H13BrCl2F2 — CID 79444930

IUPAC1-[2-(3-bromophenyl)-3-chloro-2-(chloromethyl)propyl]-2,4-difluorobenzene
SMILESFc1ccc(CC(CCl)(CCl)c2cccc(Br)c2)c(F)c1
InChIInChI=1S/C16H13BrCl2F2/c17-13-3-1-2-12(6-13)16(9-18,10-19)8-11-4-5-14(20)7-15(11)21/h1-7H,8-10H2
InChIKeySBHCFSXZTYMFMJ-UHFFFAOYSA-N
MW394.09 g/mol
LogP5.69
Rot. Bonds5

About 1-[2-(3-bromophenyl)-3-chloro-2-(chloromethyl)propyl]-2,4-difluorobenzene

1-[2-(3-bromophenyl)-3-chloro-2-(chloromethyl)propyl]-2,4-difluorobenzene (PubChem CID 79444930) has the molecular formula C16H13BrCl2F2 and a molecular weight of 394.09 g/mol. Its IUPAC name is 1-[2-(3-bromophenyl)-3-chloro-2-(chloromethyl)propyl]-2,4-difluorobenzene.

Molecular Properties

Compound Name1-[2-(3-bromophenyl)-3-chloro-2-(chloromethyl)propyl]-2,4-difluorobenzene
PubChem CID79444930
Molecular FormulaC16H13BrCl2F2
Molecular Weight394.09 g/mol
Exact Mass391.95
IUPAC Name1-[2-(3-bromophenyl)-3-chloro-2-(chloromethyl)propyl]-2,4-difluorobenzene
SMILESFc1ccc(CC(CCl)(CCl)c2cccc(Br)c2)c(F)c1
InChIInChI=1S/C16H13BrCl2F2/c17-13-3-1-2-12(6-13)16(9-18,10-19)8-11-4-5-14(20)7-15(11)21/h1-7H,8-10H2
InChIKeySBHCFSXZTYMFMJ-UHFFFAOYSA-N
XLogP5.69
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.09
LogP ≤ 55.69
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-chloro-2-(chloromethyl)-2-phenylpropyl]-2,4-difluorobenzene
CID 79448258
4-bromo-1-[3-chloro-2-(chloromethyl)-2-(4-fluorophenyl)propyl]-2-fluorobenzene
CID 79443766
1-[2-(3-bromophenyl)-3-chloro-2-(chloromethyl)propyl]-3-chloro-2-fluorobenzene
CID 102864006
2-[2-(3-bromophenyl)-3-chloro-2-(chloromethyl)propyl]-1,3-dichlorobenzene
CID 79444902
1-bromo-3-[3-chloro-2-(chloromethyl)-2-(4-fluorophenyl)propyl]benzene
CID 79453905
2-bromo-1-[3-chloro-2-(chloromethyl)-2-(4-chlorophenyl)propyl]-4-fluorobenzene
CID 79446810
2-[3-bromo-2-(bromomethyl)-2-(3-bromophenyl)propyl]-4-fluoro-1-methylbenzene
CID 105376149
1-[3-bromo-2-(bromomethyl)-2-(3-fluorophenyl)propyl]-4-chloro-2-fluorobenzene
CID 114862293
2-[(4-bromo-2-fluorophenyl)methyl]-2-(3-methylphenyl)propane-1,3-diol
CID 79444863
1-[3-chloro-2-(chloromethyl)-2-(3-fluorophenyl)propyl]-2-methylbenzene
CID 79453063
1-bromo-3-[1-bromo-2-(bromomethyl)-3-(4-fluorophenyl)propan-2-yl]benzene
CID 79456010
4-bromo-2-[3-chloro-2-(chloromethyl)-2-(4-chlorophenyl)propyl]-1-fluorobenzene
CID 79446799

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-bromophenyl)-3-chloro-2-(chloromethyl)propyl]-2,4-difluorobenzene?
The IUPAC name of 1-[2-(3-bromophenyl)-3-chloro-2-(chloromethyl)propyl]-2,4-difluorobenzene (CID 79444930) is 1-[2-(3-bromophenyl)-3-chloro-2-(chloromethyl)propyl]-2,4-difluorobenzene.
What is the SMILES notation for 1-[2-(3-bromophenyl)-3-chloro-2-(chloromethyl)propyl]-2,4-difluorobenzene?
The canonical SMILES for 1-[2-(3-bromophenyl)-3-chloro-2-(chloromethyl)propyl]-2,4-difluorobenzene is Fc1ccc(CC(CCl)(CCl)c2cccc(Br)c2)c(F)c1.
What is the InChIKey of 1-[2-(3-bromophenyl)-3-chloro-2-(chloromethyl)propyl]-2,4-difluorobenzene?
The InChIKey is SBHCFSXZTYMFMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrCl2F2/c17-13-3-1-2-12(6-13)16(9-18,10-19)8-11-4-5-14(20)7-15(11)21/h1-7H,8-10H2.
What are the key properties of 1-[2-(3-bromophenyl)-3-chloro-2-(chloromethyl)propyl]-2,4-difluorobenzene?
1-[2-(3-bromophenyl)-3-chloro-2-(chloromethyl)propyl]-2,4-difluorobenzene has a molecular weight of 394.09 g/mol, XLogP of 5.69, 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]-2,4-difluorobenzene is sourced from PubChem (CID 79444930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).