1-chloro-2-[2-chloro-2-(2-iodo-3-methylphenyl)ethyl]-3-fluorobenzene

C15H12Cl2FI — CID 114029596

IUPAC1-chloro-2-[2-chloro-2-(2-iodo-3-methylphenyl)ethyl]-3-fluorobenzene
SMILESCc1cccc(C(Cl)Cc2c(F)cccc2Cl)c1I
InChIInChI=1S/C15H12Cl2FI/c1-9-4-2-5-10(15(9)19)13(17)8-11-12(16)6-3-7-14(11)18/h2-7,13H,8H2,1H3
InChIKeyULRVENHUIZQLNW-UHFFFAOYSA-N
MW409.07 g/mol
LogP5.91
Rot. Bonds3

About 1-chloro-2-[2-chloro-2-(2-iodo-3-methylphenyl)ethyl]-3-fluorobenzene

1-chloro-2-[2-chloro-2-(2-iodo-3-methylphenyl)ethyl]-3-fluorobenzene (PubChem CID 114029596) has the molecular formula C15H12Cl2FI and a molecular weight of 409.07 g/mol. Its IUPAC name is 1-chloro-2-[2-chloro-2-(2-iodo-3-methylphenyl)ethyl]-3-fluorobenzene.

Molecular Properties

Compound Name1-chloro-2-[2-chloro-2-(2-iodo-3-methylphenyl)ethyl]-3-fluorobenzene
PubChem CID114029596
Molecular FormulaC15H12Cl2FI
Molecular Weight409.07 g/mol
Exact Mass407.93
IUPAC Name1-chloro-2-[2-chloro-2-(2-iodo-3-methylphenyl)ethyl]-3-fluorobenzene
SMILESCc1cccc(C(Cl)Cc2c(F)cccc2Cl)c1I
InChIInChI=1S/C15H12Cl2FI/c1-9-4-2-5-10(15(9)19)13(17)8-11-12(16)6-3-7-14(11)18/h2-7,13H,8H2,1H3
InChIKeyULRVENHUIZQLNW-UHFFFAOYSA-N
XLogP5.91
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.07
LogP ≤ 55.91
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

2-(2-chloro-6-fluorophenyl)-1-(2-fluoro-3-methylphenyl)ethanol
CID 81478146
2-(2-chloro-6-fluorophenyl)-N-ethyl-1-(2-methylphenyl)ethanamine
CID 63413996
1-chloro-2-[2-chloro-2-(2-ethoxy-5-methylphenyl)ethyl]-3-fluorobenzene
CID 63447690
1-chloro-2-(2-chloropropyl)-3-fluorobenzene
CID 63016068
(2-chloro-6-fluorophenyl)-(2-iodo-3-methylphenyl)methanamine
CID 114275416
1-chloro-2-[2-chloro-2-[2-(difluoromethoxy)phenyl]ethyl]-3-fluorobenzene
CID 63518476
1-chloro-2-[2-chloro-2-(2-fluoro-4-methoxyphenyl)ethyl]-3-fluorobenzene
CID 63434219
3-chloro-2-[1-chloro-2-(2-chloro-6-fluorophenyl)ethyl]thiophene
CID 80530346
1-[1-chloro-2-(3,4-dimethylphenyl)ethyl]-2-iodo-3-methylbenzene
CID 114029595
2-bromo-1-[1-chloro-2-(2-chloro-6-fluorophenyl)ethyl]-4-fluorobenzene
CID 55225389
1-chloro-2-[2-chloro-2-(2-fluoro-6-methoxyphenyl)ethyl]-3-fluorobenzene
CID 65433307
1-bromo-5-chloro-3-[1-chloro-2-(2-chloro-6-fluorophenyl)ethyl]-2-methoxybenzene
CID 63430919

Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-[2-chloro-2-(2-iodo-3-methylphenyl)ethyl]-3-fluorobenzene?
The IUPAC name of 1-chloro-2-[2-chloro-2-(2-iodo-3-methylphenyl)ethyl]-3-fluorobenzene (CID 114029596) is 1-chloro-2-[2-chloro-2-(2-iodo-3-methylphenyl)ethyl]-3-fluorobenzene.
What is the SMILES notation for 1-chloro-2-[2-chloro-2-(2-iodo-3-methylphenyl)ethyl]-3-fluorobenzene?
The canonical SMILES for 1-chloro-2-[2-chloro-2-(2-iodo-3-methylphenyl)ethyl]-3-fluorobenzene is Cc1cccc(C(Cl)Cc2c(F)cccc2Cl)c1I.
What is the InChIKey of 1-chloro-2-[2-chloro-2-(2-iodo-3-methylphenyl)ethyl]-3-fluorobenzene?
The InChIKey is ULRVENHUIZQLNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12Cl2FI/c1-9-4-2-5-10(15(9)19)13(17)8-11-12(16)6-3-7-14(11)18/h2-7,13H,8H2,1H3.
What are the key properties of 1-chloro-2-[2-chloro-2-(2-iodo-3-methylphenyl)ethyl]-3-fluorobenzene?
1-chloro-2-[2-chloro-2-(2-iodo-3-methylphenyl)ethyl]-3-fluorobenzene has a molecular weight of 409.07 g/mol, XLogP of 5.91, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-[2-chloro-2-(2-iodo-3-methylphenyl)ethyl]-3-fluorobenzene is sourced from PubChem (CID 114029596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).