1-chloro-2-[chloro-(3-chloro-4-methylphenyl)methyl]-5-fluoro-4-methylbenzene

C15H12Cl3F — CID 81050182

IUPAC1-chloro-2-[chloro-(3-chloro-4-methylphenyl)methyl]-5-fluoro-4-methylbenzene
SMILESCc1cc(C(Cl)c2ccc(C)c(Cl)c2)c(Cl)cc1F
InChIInChI=1S/C15H12Cl3F/c1-8-3-4-10(6-12(8)16)15(18)11-5-9(2)14(19)7-13(11)17/h3-7,15H,1-2H3
InChIKeyBDLKGUXSXBUCBB-UHFFFAOYSA-N
MW317.62 g/mol
LogP6.08
Rot. Bonds2

About 1-chloro-2-[chloro-(3-chloro-4-methylphenyl)methyl]-5-fluoro-4-methylbenzene

1-chloro-2-[chloro-(3-chloro-4-methylphenyl)methyl]-5-fluoro-4-methylbenzene (PubChem CID 81050182) has the molecular formula C15H12Cl3F and a molecular weight of 317.62 g/mol. Its IUPAC name is 1-chloro-2-[chloro-(3-chloro-4-methylphenyl)methyl]-5-fluoro-4-methylbenzene.

Molecular Properties

Compound Name1-chloro-2-[chloro-(3-chloro-4-methylphenyl)methyl]-5-fluoro-4-methylbenzene
PubChem CID81050182
Molecular FormulaC15H12Cl3F
Molecular Weight317.62 g/mol
Exact Mass316.00
IUPAC Name1-chloro-2-[chloro-(3-chloro-4-methylphenyl)methyl]-5-fluoro-4-methylbenzene
SMILESCc1cc(C(Cl)c2ccc(C)c(Cl)c2)c(Cl)cc1F
InChIInChI=1S/C15H12Cl3F/c1-8-3-4-10(6-12(8)16)15(18)11-5-9(2)14(19)7-13(11)17/h3-7,15H,1-2H3
InChIKeyBDLKGUXSXBUCBB-UHFFFAOYSA-N
XLogP6.08
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500317.62
LogP ≤ 56.08
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-2-[chloro-(3,5-dichlorophenyl)methyl]-5-fluoro-4-methylbenzene
CID 81050504
2-chloro-4-[chloro-(4-chlorophenyl)methyl]-1-methylbenzene
CID 63429095
1-chloro-2-[chloro-(4-methylphenyl)methyl]-4,5-difluorobenzene
CID 107477447
1-chloro-2-[chloro-(2,4-dimethylphenyl)methyl]-5-fluoro-4-methylbenzene
CID 81050811
1-[bromo-(3-chloro-4-methylphenyl)methyl]-2-chloro-4,5-difluorobenzene
CID 107477569
1-chloro-2-[chloro-(4-chlorophenyl)methyl]-4,5-dimethylbenzene
CID 113319612
4-[chloro-(2-fluorophenyl)methyl]-1-fluoro-2-methylbenzene
CID 79747229
1-[bromo-(3,4-difluorophenyl)methyl]-2-chloro-4-fluoro-5-methylbenzene
CID 81050900
1-chloro-2-[chloro-(2,3-dimethylphenyl)methyl]-5-fluoro-4-methylbenzene
CID 81050426
1-[(3-bromo-4-methylphenyl)-chloromethyl]-2,4-difluoro-5-methylbenzene
CID 81476007
1-[chloro-(3-fluoro-4-methylphenyl)methyl]-2,4-difluorobenzene
CID 63434008
4-[bromo-(3-chloro-4-methylphenyl)methyl]-1-fluoro-2-methylbenzene
CID 79747074

Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-[chloro-(3-chloro-4-methylphenyl)methyl]-5-fluoro-4-methylbenzene?
The IUPAC name of 1-chloro-2-[chloro-(3-chloro-4-methylphenyl)methyl]-5-fluoro-4-methylbenzene (CID 81050182) is 1-chloro-2-[chloro-(3-chloro-4-methylphenyl)methyl]-5-fluoro-4-methylbenzene.
What is the SMILES notation for 1-chloro-2-[chloro-(3-chloro-4-methylphenyl)methyl]-5-fluoro-4-methylbenzene?
The canonical SMILES for 1-chloro-2-[chloro-(3-chloro-4-methylphenyl)methyl]-5-fluoro-4-methylbenzene is Cc1cc(C(Cl)c2ccc(C)c(Cl)c2)c(Cl)cc1F.
What is the InChIKey of 1-chloro-2-[chloro-(3-chloro-4-methylphenyl)methyl]-5-fluoro-4-methylbenzene?
The InChIKey is BDLKGUXSXBUCBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12Cl3F/c1-8-3-4-10(6-12(8)16)15(18)11-5-9(2)14(19)7-13(11)17/h3-7,15H,1-2H3.
What are the key properties of 1-chloro-2-[chloro-(3-chloro-4-methylphenyl)methyl]-5-fluoro-4-methylbenzene?
1-chloro-2-[chloro-(3-chloro-4-methylphenyl)methyl]-5-fluoro-4-methylbenzene has a molecular weight of 317.62 g/mol, XLogP of 6.08, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-[chloro-(3-chloro-4-methylphenyl)methyl]-5-fluoro-4-methylbenzene is sourced from PubChem (CID 81050182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).