1-bromo-3-[2-(bromomethyl)-3-(4-methylphenyl)propyl]-2,4-difluorobenzene

C17H16Br2F2 — CID 106273817

IUPAC1-bromo-3-[2-(bromomethyl)-3-(4-methylphenyl)propyl]-2,4-difluorobenzene
SMILESCc1ccc(CC(CBr)Cc2c(F)ccc(Br)c2F)cc1
InChIInChI=1S/C17H16Br2F2/c1-11-2-4-12(5-3-11)8-13(10-18)9-14-16(20)7-6-15(19)17(14)21/h2-7,13H,8-10H2,1H3
InChIKeyHWHIMDZRGPFABW-UHFFFAOYSA-N
MW418.12 g/mol
LogP5.83
Rot. Bonds5

About 1-bromo-3-[2-(bromomethyl)-3-(4-methylphenyl)propyl]-2,4-difluorobenzene

1-bromo-3-[2-(bromomethyl)-3-(4-methylphenyl)propyl]-2,4-difluorobenzene (PubChem CID 106273817) has the molecular formula C17H16Br2F2 and a molecular weight of 418.12 g/mol. Its IUPAC name is 1-bromo-3-[2-(bromomethyl)-3-(4-methylphenyl)propyl]-2,4-difluorobenzene.

Molecular Properties

Compound Name1-bromo-3-[2-(bromomethyl)-3-(4-methylphenyl)propyl]-2,4-difluorobenzene
PubChem CID106273817
Molecular FormulaC17H16Br2F2
Molecular Weight418.12 g/mol
Exact Mass415.96
IUPAC Name1-bromo-3-[2-(bromomethyl)-3-(4-methylphenyl)propyl]-2,4-difluorobenzene
SMILESCc1ccc(CC(CBr)Cc2c(F)ccc(Br)c2F)cc1
InChIInChI=1S/C17H16Br2F2/c1-11-2-4-12(5-3-11)8-13(10-18)9-14-16(20)7-6-15(19)17(14)21/h2-7,13H,8-10H2,1H3
InChIKeyHWHIMDZRGPFABW-UHFFFAOYSA-N
XLogP5.83
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.12
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

1-(3-bromo-2,6-difluorophenyl)-4-(4-methylphenyl)butan-2-ol
CID 106274397
2-[2-(bromomethyl)-3-(4-methylphenyl)propyl]-1,3-dichlorobenzene
CID 66040669
1-[2-(bromomethyl)-3-(3-fluorophenyl)propyl]-4-methylbenzene
CID 66041066
1-[2-(bromomethyl)-3-(4-methylphenyl)propyl]-3,5-dimethylbenzene
CID 66041072
3-bromo-2-[2-(bromomethyl)-3-(4-methylphenyl)propyl]thiophene
CID 66042276
2-(aminomethyl)-3-(3-bromo-2,6-difluorophenyl)propan-1-ol
CID 106272227
2-[2-(bromomethyl)-3-(4-methylphenyl)propyl]-1,4-dichlorobenzene
CID 66042274
2-(3-bromo-2,6-difluorophenyl)-1-(3,5-dimethylphenyl)ethanamine
CID 106274038
4-(3-bromo-2,6-difluorophenyl)-3-methylbutan-1-amine
CID 106273281
1-bromo-3-[2-[(3-bromophenyl)methyl]-3-chloropropyl]-2,4-difluorobenzene
CID 106273782
[2-(3-bromo-2,6-difluorophenyl)-1-(2-bromo-5-methylphenyl)ethyl]hydrazine
CID 106271871
1-(3-bromo-2,6-difluorophenyl)-3-phenylpropan-2-ol
CID 106265334

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-[2-(bromomethyl)-3-(4-methylphenyl)propyl]-2,4-difluorobenzene?
The IUPAC name of 1-bromo-3-[2-(bromomethyl)-3-(4-methylphenyl)propyl]-2,4-difluorobenzene (CID 106273817) is 1-bromo-3-[2-(bromomethyl)-3-(4-methylphenyl)propyl]-2,4-difluorobenzene.
What is the SMILES notation for 1-bromo-3-[2-(bromomethyl)-3-(4-methylphenyl)propyl]-2,4-difluorobenzene?
The canonical SMILES for 1-bromo-3-[2-(bromomethyl)-3-(4-methylphenyl)propyl]-2,4-difluorobenzene is Cc1ccc(CC(CBr)Cc2c(F)ccc(Br)c2F)cc1.
What is the InChIKey of 1-bromo-3-[2-(bromomethyl)-3-(4-methylphenyl)propyl]-2,4-difluorobenzene?
The InChIKey is HWHIMDZRGPFABW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16Br2F2/c1-11-2-4-12(5-3-11)8-13(10-18)9-14-16(20)7-6-15(19)17(14)21/h2-7,13H,8-10H2,1H3.
What are the key properties of 1-bromo-3-[2-(bromomethyl)-3-(4-methylphenyl)propyl]-2,4-difluorobenzene?
1-bromo-3-[2-(bromomethyl)-3-(4-methylphenyl)propyl]-2,4-difluorobenzene has a molecular weight of 418.12 g/mol, XLogP of 5.83, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-[2-(bromomethyl)-3-(4-methylphenyl)propyl]-2,4-difluorobenzene is sourced from PubChem (CID 106273817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).