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

C16H15Cl2FO — CID 79454294

IUPAC4-chloro-2-[3-chloro-2-(2-fluorophenyl)propyl]-1-methoxybenzene
SMILESCOc1ccc(Cl)cc1CC(CCl)c1ccccc1F
InChIInChI=1S/C16H15Cl2FO/c1-20-16-7-6-13(18)9-11(16)8-12(10-17)14-4-2-3-5-15(14)19/h2-7,9,12H,8,10H2,1H3
InChIKeyMNNIWKAQEJTYEN-UHFFFAOYSA-N
MW313.20 g/mol
LogP5.05
Rot. Bonds5

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

4-chloro-2-[3-chloro-2-(2-fluorophenyl)propyl]-1-methoxybenzene (PubChem CID 79454294) has the molecular formula C16H15Cl2FO and a molecular weight of 313.20 g/mol. Its IUPAC name is 4-chloro-2-[3-chloro-2-(2-fluorophenyl)propyl]-1-methoxybenzene.

Molecular Properties

Compound Name4-chloro-2-[3-chloro-2-(2-fluorophenyl)propyl]-1-methoxybenzene
PubChem CID79454294
Molecular FormulaC16H15Cl2FO
Molecular Weight313.20 g/mol
Exact Mass312.05
IUPAC Name4-chloro-2-[3-chloro-2-(2-fluorophenyl)propyl]-1-methoxybenzene
SMILESCOc1ccc(Cl)cc1CC(CCl)c1ccccc1F
InChIInChI=1S/C16H15Cl2FO/c1-20-16-7-6-13(18)9-11(16)8-12(10-17)14-4-2-3-5-15(14)19/h2-7,9,12H,8,10H2,1H3
InChIKeyMNNIWKAQEJTYEN-UHFFFAOYSA-N
XLogP5.05
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500313.20
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[3-chloro-2-(2-fluorophenyl)propyl]-2-fluoro-3-methoxybenzene
CID 104795544
2-[3-chloro-2-(2-methylphenyl)propyl]-1-methoxy-4-methylbenzene
CID 79418764
1-(5-chloro-2-methoxyphenyl)-3-(2-fluorophenyl)propan-2-amine
CID 62605724
1-(2-chloro-3-fluorophenyl)-2-(5-chloro-2-methoxyphenyl)ethanol
CID 115788734
2-[2-(4-bromophenyl)-3-chloropropyl]-4-chloro-1-methoxybenzene
CID 79434460
2-chloro-1-[3-chloro-2-(2-fluorophenyl)propyl]-4-fluorobenzene
CID 79454612
2-(5-chloro-2-methoxyphenyl)-1-(2,5-difluorophenyl)ethanol
CID 63661823
2-(5-chloro-2-methoxyphenyl)-1-(2-fluoro-3-methylphenyl)ethanol
CID 115788745
1-(4-chloro-2-fluorophenyl)-2-(5-chloro-2-methoxyphenyl)ethanol
CID 63083648
2-(5-chloro-2-methoxyphenyl)-1-(2,4-difluoro-5-methylphenyl)ethanamine
CID 115844832
2-(5-chloro-2-methoxyphenyl)-N-methyl-1-(2-methylsulfanylphenyl)ethanamine
CID 115845077
1-(5-chloro-2-methoxyphenyl)-3-(2-methoxyphenyl)propan-2-ol
CID 62608604

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[3-chloro-2-(2-fluorophenyl)propyl]-1-methoxybenzene?
The IUPAC name of 4-chloro-2-[3-chloro-2-(2-fluorophenyl)propyl]-1-methoxybenzene (CID 79454294) is 4-chloro-2-[3-chloro-2-(2-fluorophenyl)propyl]-1-methoxybenzene.
What is the SMILES notation for 4-chloro-2-[3-chloro-2-(2-fluorophenyl)propyl]-1-methoxybenzene?
The canonical SMILES for 4-chloro-2-[3-chloro-2-(2-fluorophenyl)propyl]-1-methoxybenzene is COc1ccc(Cl)cc1CC(CCl)c1ccccc1F.
What is the InChIKey of 4-chloro-2-[3-chloro-2-(2-fluorophenyl)propyl]-1-methoxybenzene?
The InChIKey is MNNIWKAQEJTYEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15Cl2FO/c1-20-16-7-6-13(18)9-11(16)8-12(10-17)14-4-2-3-5-15(14)19/h2-7,9,12H,8,10H2,1H3.
What are the key properties of 4-chloro-2-[3-chloro-2-(2-fluorophenyl)propyl]-1-methoxybenzene?
4-chloro-2-[3-chloro-2-(2-fluorophenyl)propyl]-1-methoxybenzene has a molecular weight of 313.20 g/mol, XLogP of 5.05, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[3-chloro-2-(2-fluorophenyl)propyl]-1-methoxybenzene is sourced from PubChem (CID 79454294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).