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

C16H13BrCl2F2 — CID 79443766

IUPAC4-bromo-1-[3-chloro-2-(chloromethyl)-2-(4-fluorophenyl)propyl]-2-fluorobenzene
SMILESFc1ccc(C(CCl)(CCl)Cc2ccc(Br)cc2F)cc1
InChIInChI=1S/C16H13BrCl2F2/c17-13-4-1-11(15(21)7-13)8-16(9-18,10-19)12-2-5-14(20)6-3-12/h1-7H,8-10H2
InChIKeyJIJLSEQNTODJKG-UHFFFAOYSA-N
MW394.09 g/mol
LogP5.69
Rot. Bonds5

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

4-bromo-1-[3-chloro-2-(chloromethyl)-2-(4-fluorophenyl)propyl]-2-fluorobenzene (PubChem CID 79443766) has the molecular formula C16H13BrCl2F2 and a molecular weight of 394.09 g/mol. Its IUPAC name is 4-bromo-1-[3-chloro-2-(chloromethyl)-2-(4-fluorophenyl)propyl]-2-fluorobenzene.

Molecular Properties

Compound Name4-bromo-1-[3-chloro-2-(chloromethyl)-2-(4-fluorophenyl)propyl]-2-fluorobenzene
PubChem CID79443766
Molecular FormulaC16H13BrCl2F2
Molecular Weight394.09 g/mol
Exact Mass391.95
IUPAC Name4-bromo-1-[3-chloro-2-(chloromethyl)-2-(4-fluorophenyl)propyl]-2-fluorobenzene
SMILESFc1ccc(C(CCl)(CCl)Cc2ccc(Br)cc2F)cc1
InChIInChI=1S/C16H13BrCl2F2/c17-13-4-1-11(15(21)7-13)8-16(9-18,10-19)12-2-5-14(20)6-3-12/h1-7H,8-10H2
InChIKeyJIJLSEQNTODJKG-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-[2-(3-bromophenyl)-3-chloro-2-(chloromethyl)propyl]-2,4-difluorobenzene
CID 79444930
4-bromo-2-[3-chloro-2-(chloromethyl)-2-(4-chlorophenyl)propyl]-1-fluorobenzene
CID 79446799
1-[3-chloro-2-(chloromethyl)-2-phenylpropyl]-2,4-difluorobenzene
CID 79448258
2-bromo-1-[3-chloro-2-(chloromethyl)-2-(4-chlorophenyl)propyl]-4-fluorobenzene
CID 79446810
2-[(4-bromo-2-fluorophenyl)methyl]-2-(4-chlorophenyl)propane-1,3-diol
CID 79444446
1-(4-bromo-2-fluorophenyl)-2-(4-fluorophenyl)propan-2-amine
CID 55096347
1-bromo-3-[3-chloro-2-(chloromethyl)-2-(4-fluorophenyl)propyl]benzene
CID 79453905
4-bromo-2-[3-chloro-2-(chloromethyl)-2-(4-fluorophenyl)propyl]thiophene
CID 79453821
4-bromo-1-(chloromethyl)-2-fluorobenzene;methane
CID 174575273
1-(4-bromo-2-fluorophenyl)-2-(4-bromophenyl)propan-2-amine
CID 55187150
1-(5-bromo-2-fluorophenyl)-2-(4-fluorophenyl)propan-2-ol
CID 65145030
4-bromo-1-[3-bromo-2-(bromomethyl)-2-(2-bromophenyl)propyl]-2-fluorobenzene
CID 79444090

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-[3-chloro-2-(chloromethyl)-2-(4-fluorophenyl)propyl]-2-fluorobenzene?
The IUPAC name of 4-bromo-1-[3-chloro-2-(chloromethyl)-2-(4-fluorophenyl)propyl]-2-fluorobenzene (CID 79443766) is 4-bromo-1-[3-chloro-2-(chloromethyl)-2-(4-fluorophenyl)propyl]-2-fluorobenzene.
What is the SMILES notation for 4-bromo-1-[3-chloro-2-(chloromethyl)-2-(4-fluorophenyl)propyl]-2-fluorobenzene?
The canonical SMILES for 4-bromo-1-[3-chloro-2-(chloromethyl)-2-(4-fluorophenyl)propyl]-2-fluorobenzene is Fc1ccc(C(CCl)(CCl)Cc2ccc(Br)cc2F)cc1.
What is the InChIKey of 4-bromo-1-[3-chloro-2-(chloromethyl)-2-(4-fluorophenyl)propyl]-2-fluorobenzene?
The InChIKey is JIJLSEQNTODJKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrCl2F2/c17-13-4-1-11(15(21)7-13)8-16(9-18,10-19)12-2-5-14(20)6-3-12/h1-7H,8-10H2.
What are the key properties of 4-bromo-1-[3-chloro-2-(chloromethyl)-2-(4-fluorophenyl)propyl]-2-fluorobenzene?
4-bromo-1-[3-chloro-2-(chloromethyl)-2-(4-fluorophenyl)propyl]-2-fluorobenzene 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 4-bromo-1-[3-chloro-2-(chloromethyl)-2-(4-fluorophenyl)propyl]-2-fluorobenzene is sourced from PubChem (CID 79443766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).