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

C16H14Cl3F — CID 79453395

IUPAC1-chloro-3-[3-chloro-2-(chloromethyl)-2-(4-fluorophenyl)propyl]benzene
SMILESFc1ccc(C(CCl)(CCl)Cc2cccc(Cl)c2)cc1
InChIInChI=1S/C16H14Cl3F/c17-10-16(11-18,13-4-6-15(20)7-5-13)9-12-2-1-3-14(19)8-12/h1-8H,9-11H2
InChIKeyQKUGHLBYBXYOJF-UHFFFAOYSA-N
MW331.65 g/mol
LogP5.44
Rot. Bonds5

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

1-chloro-3-[3-chloro-2-(chloromethyl)-2-(4-fluorophenyl)propyl]benzene (PubChem CID 79453395) has the molecular formula C16H14Cl3F and a molecular weight of 331.65 g/mol. Its IUPAC name is 1-chloro-3-[3-chloro-2-(chloromethyl)-2-(4-fluorophenyl)propyl]benzene.

Molecular Properties

Compound Name1-chloro-3-[3-chloro-2-(chloromethyl)-2-(4-fluorophenyl)propyl]benzene
PubChem CID79453395
Molecular FormulaC16H14Cl3F
Molecular Weight331.65 g/mol
Exact Mass330.01
IUPAC Name1-chloro-3-[3-chloro-2-(chloromethyl)-2-(4-fluorophenyl)propyl]benzene
SMILESFc1ccc(C(CCl)(CCl)Cc2cccc(Cl)c2)cc1
InChIInChI=1S/C16H14Cl3F/c17-10-16(11-18,13-4-6-15(20)7-5-13)9-12-2-1-3-14(19)8-12/h1-8H,9-11H2
InChIKeyQKUGHLBYBXYOJF-UHFFFAOYSA-N
XLogP5.44
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.65
LogP ≤ 55.44
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-chloro-3-[3-chloro-2-(chloromethyl)-2-(4-methylphenyl)propyl]benzene
CID 79447991
1-bromo-3-[3-chloro-2-(chloromethyl)-2-(4-fluorophenyl)propyl]benzene
CID 79453905
1-[3-chloro-2-(chloromethyl)-2-(4-fluorophenyl)propyl]-4-iodobenzene
CID 79453477
1-chloro-3-(2,2,2-tribromoethyl)benzene
CID 54491677
1-(2-benzyl-1,3-dichloropropan-2-yl)-3-fluorobenzene
CID 79453237
2-[(3-chlorophenyl)methyl]-2-(4-methylphenyl)propane-1,3-diol
CID 79449871
1-[3-chloro-2-(chloromethyl)-2-(3-fluorophenyl)propyl]-3-methylbenzene
CID 79453748
1,2-dichloro-4-[3-chloro-2-(chloromethyl)-2-(3-fluorophenyl)propyl]benzene
CID 79444036
1-[2-benzyl-3-chloro-2-(chloromethyl)propyl]-3-chlorobenzene
CID 79448029
1-[2-(bromomethyl)-2-phenylbutyl]-3-chlorobenzene
CID 66048066
2-chloro-1-[3-chloro-2-(chloromethyl)-2-(3-chlorophenyl)propyl]-3-fluorobenzene
CID 115984651
2-bromo-1-[3-chloro-2-(chloromethyl)-2-(4-chlorophenyl)propyl]-4-fluorobenzene
CID 79446810

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-[3-chloro-2-(chloromethyl)-2-(4-fluorophenyl)propyl]benzene?
The IUPAC name of 1-chloro-3-[3-chloro-2-(chloromethyl)-2-(4-fluorophenyl)propyl]benzene (CID 79453395) is 1-chloro-3-[3-chloro-2-(chloromethyl)-2-(4-fluorophenyl)propyl]benzene.
What is the SMILES notation for 1-chloro-3-[3-chloro-2-(chloromethyl)-2-(4-fluorophenyl)propyl]benzene?
The canonical SMILES for 1-chloro-3-[3-chloro-2-(chloromethyl)-2-(4-fluorophenyl)propyl]benzene is Fc1ccc(C(CCl)(CCl)Cc2cccc(Cl)c2)cc1.
What is the InChIKey of 1-chloro-3-[3-chloro-2-(chloromethyl)-2-(4-fluorophenyl)propyl]benzene?
The InChIKey is QKUGHLBYBXYOJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14Cl3F/c17-10-16(11-18,13-4-6-15(20)7-5-13)9-12-2-1-3-14(19)8-12/h1-8H,9-11H2.
What are the key properties of 1-chloro-3-[3-chloro-2-(chloromethyl)-2-(4-fluorophenyl)propyl]benzene?
1-chloro-3-[3-chloro-2-(chloromethyl)-2-(4-fluorophenyl)propyl]benzene has a molecular weight of 331.65 g/mol, XLogP of 5.44, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-[3-chloro-2-(chloromethyl)-2-(4-fluorophenyl)propyl]benzene is sourced from PubChem (CID 79453395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).