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

C16H13Br2ClF2 — CID 114862293

IUPAC1-[3-bromo-2-(bromomethyl)-2-(3-fluorophenyl)propyl]-4-chloro-2-fluorobenzene
SMILESFc1cccc(C(CBr)(CBr)Cc2ccc(Cl)cc2F)c1
InChIInChI=1S/C16H13Br2ClF2/c17-9-16(10-18,12-2-1-3-14(20)6-12)8-11-4-5-13(19)7-15(11)21/h1-7H,8-10H2
InChIKeySIXPZEQGYGSNGG-UHFFFAOYSA-N
MW438.54 g/mol
LogP5.89
Rot. Bonds5

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

1-[3-bromo-2-(bromomethyl)-2-(3-fluorophenyl)propyl]-4-chloro-2-fluorobenzene (PubChem CID 114862293) has the molecular formula C16H13Br2ClF2 and a molecular weight of 438.54 g/mol. Its IUPAC name is 1-[3-bromo-2-(bromomethyl)-2-(3-fluorophenyl)propyl]-4-chloro-2-fluorobenzene.

Molecular Properties

Compound Name1-[3-bromo-2-(bromomethyl)-2-(3-fluorophenyl)propyl]-4-chloro-2-fluorobenzene
PubChem CID114862293
Molecular FormulaC16H13Br2ClF2
Molecular Weight438.54 g/mol
Exact Mass435.90
IUPAC Name1-[3-bromo-2-(bromomethyl)-2-(3-fluorophenyl)propyl]-4-chloro-2-fluorobenzene
SMILESFc1cccc(C(CBr)(CBr)Cc2ccc(Cl)cc2F)c1
InChIInChI=1S/C16H13Br2ClF2/c17-9-16(10-18,12-2-1-3-14(20)6-12)8-11-4-5-13(19)7-15(11)21/h1-7H,8-10H2
InChIKeySIXPZEQGYGSNGG-UHFFFAOYSA-N
XLogP5.89
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.54
LogP ≤ 55.89
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-[3-bromo-2-(bromomethyl)-2-phenylpropyl]-1,4-difluorobenzene
CID 79455643
2-[3-bromo-2-(bromomethyl)-2-phenylpropyl]-1-chloro-4-fluorobenzene
CID 102621610
1-[3-bromo-2-(bromomethyl)-2-(3-methylphenyl)propyl]-4-fluoro-2-methylbenzene
CID 114350011
1-[2-(3-bromophenyl)-3-chloro-2-(chloromethyl)propyl]-2,4-difluorobenzene
CID 79444930
2-[3-bromo-2-(bromomethyl)-2-phenylpropyl]-1,4-dichlorobenzene
CID 79456363
1-[3-bromo-2-(bromomethyl)-2-(4-chlorophenyl)propyl]-2,4-dichlorobenzene
CID 79446063
1-[2-(bromomethyl)-2-ethylbutyl]-4-chloro-2-fluorobenzene
CID 114861988
2-[(2-bromo-4-fluorophenyl)methyl]-2-(3-fluorophenyl)propane-1,3-diol
CID 79445085
1-[3-chloro-2-(chloromethyl)-2-phenylpropyl]-2,4-difluorobenzene
CID 79448258
2-[3-bromo-2-(bromomethyl)-2-(3-bromophenyl)propyl]-4-fluoro-1-methylbenzene
CID 105376149
2-[(2,3-dichlorophenyl)methyl]-2-(3-fluorophenyl)propane-1,3-diol
CID 107310874
2-[3-bromo-2-(bromomethyl)-2-(2-chlorophenyl)propyl]-1,4-difluorobenzene
CID 79446654

Frequently Asked Questions

What is the IUPAC name of 1-[3-bromo-2-(bromomethyl)-2-(3-fluorophenyl)propyl]-4-chloro-2-fluorobenzene?
The IUPAC name of 1-[3-bromo-2-(bromomethyl)-2-(3-fluorophenyl)propyl]-4-chloro-2-fluorobenzene (CID 114862293) is 1-[3-bromo-2-(bromomethyl)-2-(3-fluorophenyl)propyl]-4-chloro-2-fluorobenzene.
What is the SMILES notation for 1-[3-bromo-2-(bromomethyl)-2-(3-fluorophenyl)propyl]-4-chloro-2-fluorobenzene?
The canonical SMILES for 1-[3-bromo-2-(bromomethyl)-2-(3-fluorophenyl)propyl]-4-chloro-2-fluorobenzene is Fc1cccc(C(CBr)(CBr)Cc2ccc(Cl)cc2F)c1.
What is the InChIKey of 1-[3-bromo-2-(bromomethyl)-2-(3-fluorophenyl)propyl]-4-chloro-2-fluorobenzene?
The InChIKey is SIXPZEQGYGSNGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Br2ClF2/c17-9-16(10-18,12-2-1-3-14(20)6-12)8-11-4-5-13(19)7-15(11)21/h1-7H,8-10H2.
What are the key properties of 1-[3-bromo-2-(bromomethyl)-2-(3-fluorophenyl)propyl]-4-chloro-2-fluorobenzene?
1-[3-bromo-2-(bromomethyl)-2-(3-fluorophenyl)propyl]-4-chloro-2-fluorobenzene has a molecular weight of 438.54 g/mol, XLogP of 5.89, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-bromo-2-(bromomethyl)-2-(3-fluorophenyl)propyl]-4-chloro-2-fluorobenzene is sourced from PubChem (CID 114862293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).