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

C16H13BrCl3F — CID 79446799

IUPAC4-bromo-2-[3-chloro-2-(chloromethyl)-2-(4-chlorophenyl)propyl]-1-fluorobenzene
SMILESFc1ccc(Br)cc1CC(CCl)(CCl)c1ccc(Cl)cc1
InChIInChI=1S/C16H13BrCl3F/c17-13-3-6-15(21)11(7-13)8-16(9-18,10-19)12-1-4-14(20)5-2-12/h1-7H,8-10H2
InChIKeyPBENGBAGJUOOKE-UHFFFAOYSA-N
MW410.54 g/mol
LogP6.20
Rot. Bonds5

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

4-bromo-2-[3-chloro-2-(chloromethyl)-2-(4-chlorophenyl)propyl]-1-fluorobenzene (PubChem CID 79446799) has the molecular formula C16H13BrCl3F and a molecular weight of 410.54 g/mol. Its IUPAC name is 4-bromo-2-[3-chloro-2-(chloromethyl)-2-(4-chlorophenyl)propyl]-1-fluorobenzene.

Molecular Properties

Compound Name4-bromo-2-[3-chloro-2-(chloromethyl)-2-(4-chlorophenyl)propyl]-1-fluorobenzene
PubChem CID79446799
Molecular FormulaC16H13BrCl3F
Molecular Weight410.54 g/mol
Exact Mass407.93
IUPAC Name4-bromo-2-[3-chloro-2-(chloromethyl)-2-(4-chlorophenyl)propyl]-1-fluorobenzene
SMILESFc1ccc(Br)cc1CC(CCl)(CCl)c1ccc(Cl)cc1
InChIInChI=1S/C16H13BrCl3F/c17-13-3-6-15(21)11(7-13)8-16(9-18,10-19)12-1-4-14(20)5-2-12/h1-7H,8-10H2
InChIKeyPBENGBAGJUOOKE-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

4-bromo-1-[3-chloro-2-(chloromethyl)-2-(4-fluorophenyl)propyl]-2-fluorobenzene
CID 79443766
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-bromo-3-[3-chloro-2-(chloromethyl)-2-(4-chlorophenyl)propyl]benzene
CID 79453552
2-(4-chlorophenyl)-2-[(2,5-difluorophenyl)methyl]propane-1,3-diol
CID 79444445
1-(5-bromo-2-fluorophenyl)-2-(4-fluorophenyl)propan-2-ol
CID 65145030
1-(5-bromo-2-fluorophenyl)-2-methylpropan-2-amine
CID 62622009
4-bromo-2-[3-bromo-2-(bromomethyl)-2-methylpropyl]-1-fluorobenzene
CID 79453032
1-[2-(3-bromophenyl)-3-chloro-2-(chloromethyl)propyl]-3-chloro-2-fluorobenzene
CID 102864006
1-[2-(3-bromophenyl)-3-chloro-2-(chloromethyl)propyl]-2,4-difluorobenzene
CID 79444930
2-(4-bromo-2-chlorophenyl)-1-(5-bromo-2-fluorophenyl)propan-2-ol
CID 82779362
4-bromo-2-[3-chloro-2-(chloromethyl)-2-(4-fluorophenyl)propyl]thiophene
CID 79453821

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[3-chloro-2-(chloromethyl)-2-(4-chlorophenyl)propyl]-1-fluorobenzene?
The IUPAC name of 4-bromo-2-[3-chloro-2-(chloromethyl)-2-(4-chlorophenyl)propyl]-1-fluorobenzene (CID 79446799) is 4-bromo-2-[3-chloro-2-(chloromethyl)-2-(4-chlorophenyl)propyl]-1-fluorobenzene.
What is the SMILES notation for 4-bromo-2-[3-chloro-2-(chloromethyl)-2-(4-chlorophenyl)propyl]-1-fluorobenzene?
The canonical SMILES for 4-bromo-2-[3-chloro-2-(chloromethyl)-2-(4-chlorophenyl)propyl]-1-fluorobenzene is Fc1ccc(Br)cc1CC(CCl)(CCl)c1ccc(Cl)cc1.
What is the InChIKey of 4-bromo-2-[3-chloro-2-(chloromethyl)-2-(4-chlorophenyl)propyl]-1-fluorobenzene?
The InChIKey is PBENGBAGJUOOKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrCl3F/c17-13-3-6-15(21)11(7-13)8-16(9-18,10-19)12-1-4-14(20)5-2-12/h1-7H,8-10H2.
What are the key properties of 4-bromo-2-[3-chloro-2-(chloromethyl)-2-(4-chlorophenyl)propyl]-1-fluorobenzene?
4-bromo-2-[3-chloro-2-(chloromethyl)-2-(4-chlorophenyl)propyl]-1-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 4-bromo-2-[3-chloro-2-(chloromethyl)-2-(4-chlorophenyl)propyl]-1-fluorobenzene is sourced from PubChem (CID 79446799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).