1-chloro-2-[chloro-(2,6-difluoro-3-methylphenyl)methyl]-4,5-dimethylbenzene

C16H14Cl2F2 — CID 82816424

IUPAC1-chloro-2-[chloro-(2,6-difluoro-3-methylphenyl)methyl]-4,5-dimethylbenzene
SMILESCc1cc(Cl)c(C(Cl)c2c(F)ccc(C)c2F)cc1C
InChIInChI=1S/C16H14Cl2F2/c1-8-4-5-13(19)14(16(8)20)15(18)11-6-9(2)10(3)7-12(11)17/h4-7,15H,1-3H3
InChIKeyXPBYECYTVXEKEO-UHFFFAOYSA-N
MW315.19 g/mol
LogP5.87
Rot. Bonds2

About 1-chloro-2-[chloro-(2,6-difluoro-3-methylphenyl)methyl]-4,5-dimethylbenzene

1-chloro-2-[chloro-(2,6-difluoro-3-methylphenyl)methyl]-4,5-dimethylbenzene (PubChem CID 82816424) has the molecular formula C16H14Cl2F2 and a molecular weight of 315.19 g/mol. Its IUPAC name is 1-chloro-2-[chloro-(2,6-difluoro-3-methylphenyl)methyl]-4,5-dimethylbenzene.

Molecular Properties

Compound Name1-chloro-2-[chloro-(2,6-difluoro-3-methylphenyl)methyl]-4,5-dimethylbenzene
PubChem CID82816424
Molecular FormulaC16H14Cl2F2
Molecular Weight315.19 g/mol
Exact Mass314.04
IUPAC Name1-chloro-2-[chloro-(2,6-difluoro-3-methylphenyl)methyl]-4,5-dimethylbenzene
SMILESCc1cc(Cl)c(C(Cl)c2c(F)ccc(C)c2F)cc1C
InChIInChI=1S/C16H14Cl2F2/c1-8-4-5-13(19)14(16(8)20)15(18)11-6-9(2)10(3)7-12(11)17/h4-7,15H,1-3H3
InChIKeyXPBYECYTVXEKEO-UHFFFAOYSA-N
XLogP5.87
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500315.19
LogP ≤ 55.87
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

2-[chloro-(2,4-difluorophenyl)methyl]-1,3-difluoro-4-methylbenzene
CID 82816483
1-chloro-2-[chloro-(4-chlorophenyl)methyl]-4,5-dimethylbenzene
CID 113319612
1-[(5-bromo-2-fluorophenyl)-chloromethyl]-2-chloro-4,5-dimethylbenzene
CID 115484618
2-[chloro-(4-fluoro-3,5-dimethylphenyl)methyl]-1,3-difluoro-4-methylbenzene
CID 82816267
2-[chloro-(4-propan-2-ylphenyl)methyl]-1,3-difluoro-4-methylbenzene
CID 82815966
(2,4-dichlorophenyl)-(2,6-difluoro-3-methylphenyl)methanol
CID 82816626
2-bromo-3-chloro-5-[chloro-(2,6-difluoro-3-methylphenyl)methyl]thiophene
CID 82816642
2-[chloro-(4-methylphenyl)methyl]-1,3-difluoro-4-methylbenzene
CID 82816333
2-[chloro-(2-ethoxy-5-methylphenyl)methyl]-1,3-difluoro-4-methylbenzene
CID 82799142
2-[chloro-(2,6-difluoro-4-methoxyphenyl)methyl]-1,3-difluoro-4-methylbenzene
CID 82799527
1-chloro-2-[chloro-(3-chloro-4-methylphenyl)methyl]-5-fluoro-4-methylbenzene
CID 81050182
1-[(2-bromo-6-fluorophenyl)-chloromethyl]-4-chloro-2,5-dimethylbenzene
CID 114560686

Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-[chloro-(2,6-difluoro-3-methylphenyl)methyl]-4,5-dimethylbenzene?
The IUPAC name of 1-chloro-2-[chloro-(2,6-difluoro-3-methylphenyl)methyl]-4,5-dimethylbenzene (CID 82816424) is 1-chloro-2-[chloro-(2,6-difluoro-3-methylphenyl)methyl]-4,5-dimethylbenzene.
What is the SMILES notation for 1-chloro-2-[chloro-(2,6-difluoro-3-methylphenyl)methyl]-4,5-dimethylbenzene?
The canonical SMILES for 1-chloro-2-[chloro-(2,6-difluoro-3-methylphenyl)methyl]-4,5-dimethylbenzene is Cc1cc(Cl)c(C(Cl)c2c(F)ccc(C)c2F)cc1C.
What is the InChIKey of 1-chloro-2-[chloro-(2,6-difluoro-3-methylphenyl)methyl]-4,5-dimethylbenzene?
The InChIKey is XPBYECYTVXEKEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14Cl2F2/c1-8-4-5-13(19)14(16(8)20)15(18)11-6-9(2)10(3)7-12(11)17/h4-7,15H,1-3H3.
What are the key properties of 1-chloro-2-[chloro-(2,6-difluoro-3-methylphenyl)methyl]-4,5-dimethylbenzene?
1-chloro-2-[chloro-(2,6-difluoro-3-methylphenyl)methyl]-4,5-dimethylbenzene has a molecular weight of 315.19 g/mol, XLogP of 5.87, 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-(2,6-difluoro-3-methylphenyl)methyl]-4,5-dimethylbenzene is sourced from PubChem (CID 82816424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).