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

C16H13BrCl3F — CID 79446810

IUPAC2-bromo-1-[3-chloro-2-(chloromethyl)-2-(4-chlorophenyl)propyl]-4-fluorobenzene
SMILESFc1ccc(CC(CCl)(CCl)c2ccc(Cl)cc2)c(Br)c1
InChIInChI=1S/C16H13BrCl3F/c17-15-7-14(21)6-1-11(15)8-16(9-18,10-19)12-2-4-13(20)5-3-12/h1-7H,8-10H2
InChIKeyYXMHMKXZGKILLH-UHFFFAOYSA-N
MW410.54 g/mol
LogP6.20
Rot. Bonds5

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

2-bromo-1-[3-chloro-2-(chloromethyl)-2-(4-chlorophenyl)propyl]-4-fluorobenzene (PubChem CID 79446810) has the molecular formula C16H13BrCl3F and a molecular weight of 410.54 g/mol. Its IUPAC name is 2-bromo-1-[3-chloro-2-(chloromethyl)-2-(4-chlorophenyl)propyl]-4-fluorobenzene.

Molecular Properties

Compound Name2-bromo-1-[3-chloro-2-(chloromethyl)-2-(4-chlorophenyl)propyl]-4-fluorobenzene
PubChem CID79446810
Molecular FormulaC16H13BrCl3F
Molecular Weight410.54 g/mol
Exact Mass407.93
IUPAC Name2-bromo-1-[3-chloro-2-(chloromethyl)-2-(4-chlorophenyl)propyl]-4-fluorobenzene
SMILESFc1ccc(CC(CCl)(CCl)c2ccc(Cl)cc2)c(Br)c1
InChIInChI=1S/C16H13BrCl3F/c17-15-7-14(21)6-1-11(15)8-16(9-18,10-19)12-2-4-13(20)5-3-12/h1-7H,8-10H2
InChIKeyYXMHMKXZGKILLH-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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-bromo-2-[3-chloro-2-(chloromethyl)-2-(4-chlorophenyl)propyl]-1-fluorobenzene
CID 79446799
4-bromo-1-[3-chloro-2-(chloromethyl)-2-(4-fluorophenyl)propyl]-2-fluorobenzene
CID 79443766
1-[3-chloro-2-(chloromethyl)-2-phenylpropyl]-2,4-difluorobenzene
CID 79448258
2-(4-chlorophenyl)-2-[(2,5-difluorophenyl)methyl]propane-1,3-diol
CID 79444445
1-[2-(3-bromophenyl)-3-chloro-2-(chloromethyl)propyl]-2,4-difluorobenzene
CID 79444930
2-[(4-bromo-2-fluorophenyl)methyl]-2-(4-chlorophenyl)propane-1,3-diol
CID 79444446
2-(4-chlorophenyl)-2-[(4-fluoro-2-methylphenyl)methyl]propane-1,3-diol
CID 114349965
2-[(2-bromo-4-fluorophenyl)methyl]-2-(3-fluorophenyl)propane-1,3-diol
CID 79445085
2-bromo-1-[(4-chlorophenoxy)methyl]-4-fluorobenzene
CID 63457531
4-bromo-2-[3-chloro-2-(chloromethyl)-2-(4-fluorophenyl)propyl]thiophene
CID 79453821
1-chloro-3-[3-chloro-2-(chloromethyl)-2-(4-fluorophenyl)propyl]benzene
CID 79453395
1-bromo-3-[3-chloro-2-(chloromethyl)-2-(4-chlorophenyl)propyl]benzene
CID 79453552

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-[3-chloro-2-(chloromethyl)-2-(4-chlorophenyl)propyl]-4-fluorobenzene?
The IUPAC name of 2-bromo-1-[3-chloro-2-(chloromethyl)-2-(4-chlorophenyl)propyl]-4-fluorobenzene (CID 79446810) is 2-bromo-1-[3-chloro-2-(chloromethyl)-2-(4-chlorophenyl)propyl]-4-fluorobenzene.
What is the SMILES notation for 2-bromo-1-[3-chloro-2-(chloromethyl)-2-(4-chlorophenyl)propyl]-4-fluorobenzene?
The canonical SMILES for 2-bromo-1-[3-chloro-2-(chloromethyl)-2-(4-chlorophenyl)propyl]-4-fluorobenzene is Fc1ccc(CC(CCl)(CCl)c2ccc(Cl)cc2)c(Br)c1.
What is the InChIKey of 2-bromo-1-[3-chloro-2-(chloromethyl)-2-(4-chlorophenyl)propyl]-4-fluorobenzene?
The InChIKey is YXMHMKXZGKILLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrCl3F/c17-15-7-14(21)6-1-11(15)8-16(9-18,10-19)12-2-4-13(20)5-3-12/h1-7H,8-10H2.
What are the key properties of 2-bromo-1-[3-chloro-2-(chloromethyl)-2-(4-chlorophenyl)propyl]-4-fluorobenzene?
2-bromo-1-[3-chloro-2-(chloromethyl)-2-(4-chlorophenyl)propyl]-4-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 2-bromo-1-[3-chloro-2-(chloromethyl)-2-(4-chlorophenyl)propyl]-4-fluorobenzene is sourced from PubChem (CID 79446810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).