1-chloro-2-[chloro-(4-chloro-2-methoxyphenyl)methyl]-5-fluoro-4-methylbenzene

C15H12Cl3FO — CID 81051129

IUPAC1-chloro-2-[chloro-(4-chloro-2-methoxyphenyl)methyl]-5-fluoro-4-methylbenzene
SMILESCOc1cc(Cl)ccc1C(Cl)c1cc(C)c(F)cc1Cl
InChIInChI=1S/C15H12Cl3FO/c1-8-5-11(12(17)7-13(8)19)15(18)10-4-3-9(16)6-14(10)20-2/h3-7,15H,1-2H3
InChIKeyDJNVUHRZUREJFS-UHFFFAOYSA-N
MW333.62 g/mol
LogP5.78
Rot. Bonds3

About 1-chloro-2-[chloro-(4-chloro-2-methoxyphenyl)methyl]-5-fluoro-4-methylbenzene

1-chloro-2-[chloro-(4-chloro-2-methoxyphenyl)methyl]-5-fluoro-4-methylbenzene (PubChem CID 81051129) has the molecular formula C15H12Cl3FO and a molecular weight of 333.62 g/mol. Its IUPAC name is 1-chloro-2-[chloro-(4-chloro-2-methoxyphenyl)methyl]-5-fluoro-4-methylbenzene.

Molecular Properties

Compound Name1-chloro-2-[chloro-(4-chloro-2-methoxyphenyl)methyl]-5-fluoro-4-methylbenzene
PubChem CID81051129
Molecular FormulaC15H12Cl3FO
Molecular Weight333.62 g/mol
Exact Mass331.99
IUPAC Name1-chloro-2-[chloro-(4-chloro-2-methoxyphenyl)methyl]-5-fluoro-4-methylbenzene
SMILESCOc1cc(Cl)ccc1C(Cl)c1cc(C)c(F)cc1Cl
InChIInChI=1S/C15H12Cl3FO/c1-8-5-11(12(17)7-13(8)19)15(18)10-4-3-9(16)6-14(10)20-2/h3-7,15H,1-2H3
InChIKeyDJNVUHRZUREJFS-UHFFFAOYSA-N
XLogP5.78
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.62
LogP ≤ 55.78
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-chloro-2-[chloro-(5-chloro-2-fluorophenyl)methyl]-4,5-dimethoxybenzene
CID 63433124
1-chloro-2-[chloro-(2,4-dimethylphenyl)methyl]-5-fluoro-4-methylbenzene
CID 81050811
1-chloro-2-[chloro-(3,5-dichlorophenyl)methyl]-5-fluoro-4-methylbenzene
CID 81050504
1,4-dibromo-2-[chloro-(4-chloro-2-methoxyphenyl)methyl]-5-methylbenzene
CID 81473241
1-[(2-bromo-4-fluorophenyl)-chloromethyl]-2-chloro-4-fluoro-5-methylbenzene
CID 81051365
1-[(2-bromo-5-methylphenyl)-chloromethyl]-2-chloro-4-fluoro-5-methylbenzene
CID 81116914
1-chloro-2-[chloro-(2,3-dimethylphenyl)methyl]-5-fluoro-4-methylbenzene
CID 81050426
1-[(5-bromo-2-fluorophenyl)-chloromethyl]-2-chloro-4,5-dimethylbenzene
CID 115484618
1-[chloro-(2-fluoro-5-methylphenyl)methyl]-2,4-dimethoxybenzene
CID 62511020
5-[chloro-(5-chloro-2-methoxyphenyl)methyl]-2-fluoro-1,3-dimethylbenzene
CID 65296595
1-bromo-5-[chloro-(2,5-dichlorophenyl)methyl]-4-methoxy-2-methylbenzene
CID 65433952
1-chloro-2-[chloro-(3-chloro-4-methylphenyl)methyl]-5-fluoro-4-methylbenzene
CID 81050182

Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-[chloro-(4-chloro-2-methoxyphenyl)methyl]-5-fluoro-4-methylbenzene?
The IUPAC name of 1-chloro-2-[chloro-(4-chloro-2-methoxyphenyl)methyl]-5-fluoro-4-methylbenzene (CID 81051129) is 1-chloro-2-[chloro-(4-chloro-2-methoxyphenyl)methyl]-5-fluoro-4-methylbenzene.
What is the SMILES notation for 1-chloro-2-[chloro-(4-chloro-2-methoxyphenyl)methyl]-5-fluoro-4-methylbenzene?
The canonical SMILES for 1-chloro-2-[chloro-(4-chloro-2-methoxyphenyl)methyl]-5-fluoro-4-methylbenzene is COc1cc(Cl)ccc1C(Cl)c1cc(C)c(F)cc1Cl.
What is the InChIKey of 1-chloro-2-[chloro-(4-chloro-2-methoxyphenyl)methyl]-5-fluoro-4-methylbenzene?
The InChIKey is DJNVUHRZUREJFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12Cl3FO/c1-8-5-11(12(17)7-13(8)19)15(18)10-4-3-9(16)6-14(10)20-2/h3-7,15H,1-2H3.
What are the key properties of 1-chloro-2-[chloro-(4-chloro-2-methoxyphenyl)methyl]-5-fluoro-4-methylbenzene?
1-chloro-2-[chloro-(4-chloro-2-methoxyphenyl)methyl]-5-fluoro-4-methylbenzene has a molecular weight of 333.62 g/mol, XLogP of 5.78, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-[chloro-(4-chloro-2-methoxyphenyl)methyl]-5-fluoro-4-methylbenzene is sourced from PubChem (CID 81051129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).