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

C16H14Cl2FI — CID 79453477

IUPAC1-[3-chloro-2-(chloromethyl)-2-(4-fluorophenyl)propyl]-4-iodobenzene
SMILESFc1ccc(C(CCl)(CCl)Cc2ccc(I)cc2)cc1
InChIInChI=1S/C16H14Cl2FI/c17-10-16(11-18,13-3-5-14(19)6-4-13)9-12-1-7-15(20)8-2-12/h1-8H,9-11H2
InChIKeyFHTHTMPACFHJDI-UHFFFAOYSA-N
MW423.10 g/mol
LogP5.39
Rot. Bonds5

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

1-[3-chloro-2-(chloromethyl)-2-(4-fluorophenyl)propyl]-4-iodobenzene (PubChem CID 79453477) has the molecular formula C16H14Cl2FI and a molecular weight of 423.10 g/mol. Its IUPAC name is 1-[3-chloro-2-(chloromethyl)-2-(4-fluorophenyl)propyl]-4-iodobenzene.

Molecular Properties

Compound Name1-[3-chloro-2-(chloromethyl)-2-(4-fluorophenyl)propyl]-4-iodobenzene
PubChem CID79453477
Molecular FormulaC16H14Cl2FI
Molecular Weight423.10 g/mol
Exact Mass421.95
IUPAC Name1-[3-chloro-2-(chloromethyl)-2-(4-fluorophenyl)propyl]-4-iodobenzene
SMILESFc1ccc(C(CCl)(CCl)Cc2ccc(I)cc2)cc1
InChIInChI=1S/C16H14Cl2FI/c17-10-16(11-18,13-3-5-14(19)6-4-13)9-12-1-7-15(20)8-2-12/h1-8H,9-11H2
InChIKeyFHTHTMPACFHJDI-UHFFFAOYSA-N
XLogP5.39
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.10
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-chloro-3-[3-chloro-2-(chloromethyl)-2-(4-fluorophenyl)propyl]benzene
CID 79453395
1-[1-chloro-2-(chloromethyl)-3-(4-methylphenyl)propan-2-yl]-4-methylbenzene
CID 79448356
1-bromo-3-[3-chloro-2-(chloromethyl)-2-(4-fluorophenyl)propyl]benzene
CID 79453905
1-(3-chloro-2,2-dimethylpropyl)-4-iodobenzene
CID 66060397
4-bromo-2-[3-chloro-2-(chloromethyl)-2-(4-fluorophenyl)propyl]thiophene
CID 79453821
4-bromo-1-[3-chloro-2-(chloromethyl)-2-(4-fluorophenyl)propyl]-2-fluorobenzene
CID 79443766
1-[2-(chloromethyl)-2-ethylbutyl]-4-iodobenzene
CID 66034492
2,2-dichloro-3-(4-fluorophenyl)propanenitrile
CID 54200981
1-(2-benzyl-1,3-dichloropropan-2-yl)-3-fluorobenzene
CID 79453237
4-[3-chloro-2-(chloromethyl)-2-(4-chlorophenyl)propyl]-1,2-dimethylbenzene
CID 79446806
4-[2-(4-bromophenyl)-3-chloro-2-(chloromethyl)propyl]-1,2-dimethylbenzene
CID 79444727
1-[2,2-bis(chloromethyl)-3-methylbutyl]-4-fluorobenzene
CID 79447880

Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-2-(chloromethyl)-2-(4-fluorophenyl)propyl]-4-iodobenzene?
The IUPAC name of 1-[3-chloro-2-(chloromethyl)-2-(4-fluorophenyl)propyl]-4-iodobenzene (CID 79453477) is 1-[3-chloro-2-(chloromethyl)-2-(4-fluorophenyl)propyl]-4-iodobenzene.
What is the SMILES notation for 1-[3-chloro-2-(chloromethyl)-2-(4-fluorophenyl)propyl]-4-iodobenzene?
The canonical SMILES for 1-[3-chloro-2-(chloromethyl)-2-(4-fluorophenyl)propyl]-4-iodobenzene is Fc1ccc(C(CCl)(CCl)Cc2ccc(I)cc2)cc1.
What is the InChIKey of 1-[3-chloro-2-(chloromethyl)-2-(4-fluorophenyl)propyl]-4-iodobenzene?
The InChIKey is FHTHTMPACFHJDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14Cl2FI/c17-10-16(11-18,13-3-5-14(19)6-4-13)9-12-1-7-15(20)8-2-12/h1-8H,9-11H2.
What are the key properties of 1-[3-chloro-2-(chloromethyl)-2-(4-fluorophenyl)propyl]-4-iodobenzene?
1-[3-chloro-2-(chloromethyl)-2-(4-fluorophenyl)propyl]-4-iodobenzene has a molecular weight of 423.10 g/mol, XLogP of 5.39, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-2-(chloromethyl)-2-(4-fluorophenyl)propyl]-4-iodobenzene is sourced from PubChem (CID 79453477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).