3-[chloro-(2-chloro-6-fluorophenyl)methyl]-1,2,4,5-tetramethylbenzene

C17H17Cl2F — CID 63433736

IUPAC3-[chloro-(2-chloro-6-fluorophenyl)methyl]-1,2,4,5-tetramethylbenzene
SMILESCc1cc(C)c(C)c(C(Cl)c2c(F)cccc2Cl)c1C
InChIInChI=1S/C17H17Cl2F/c1-9-8-10(2)12(4)15(11(9)3)17(19)16-13(18)6-5-7-14(16)20/h5-8,17H,1-4H3
InChIKeyJJBKSVKCMZWSFC-UHFFFAOYSA-N
MW311.23 g/mol
LogP6.04
Rot. Bonds2

About 3-[chloro-(2-chloro-6-fluorophenyl)methyl]-1,2,4,5-tetramethylbenzene

3-[chloro-(2-chloro-6-fluorophenyl)methyl]-1,2,4,5-tetramethylbenzene (PubChem CID 63433736) has the molecular formula C17H17Cl2F and a molecular weight of 311.23 g/mol. Its IUPAC name is 3-[chloro-(2-chloro-6-fluorophenyl)methyl]-1,2,4,5-tetramethylbenzene.

Molecular Properties

Compound Name3-[chloro-(2-chloro-6-fluorophenyl)methyl]-1,2,4,5-tetramethylbenzene
PubChem CID63433736
Molecular FormulaC17H17Cl2F
Molecular Weight311.23 g/mol
Exact Mass310.07
IUPAC Name3-[chloro-(2-chloro-6-fluorophenyl)methyl]-1,2,4,5-tetramethylbenzene
SMILESCc1cc(C)c(C)c(C(Cl)c2c(F)cccc2Cl)c1C
InChIInChI=1S/C17H17Cl2F/c1-9-8-10(2)12(4)15(11(9)3)17(19)16-13(18)6-5-7-14(16)20/h5-8,17H,1-4H3
InChIKeyJJBKSVKCMZWSFC-UHFFFAOYSA-N
XLogP6.04
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500311.23
LogP ≤ 56.04
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

1,4-dibromo-2-[chloro-(2-chloro-6-fluorophenyl)methyl]-5-methylbenzene
CID 81473874
(2,6-dichlorophenyl)-(2,3,5,6-tetramethylphenyl)methanamine
CID 43103917
1-[chloro-(2-chloro-6-fluorophenyl)methyl]-4,5-dimethoxy-2-methylbenzene
CID 63434780
(2-chloro-6-fluorophenyl)-(4-fluoro-2,6-dimethylphenyl)methanol
CID 106879542
3-[chloro-(2,3,4-trifluorophenyl)methyl]-1,2,4,5-tetramethylbenzene
CID 79756532
1-[bromo-(2-chloro-6-fluorophenyl)methyl]-2-chloro-4,5-dimethylbenzene
CID 115484950
2-[bromo-(4-fluoro-3-methylphenyl)methyl]-1-chloro-3-fluorobenzene
CID 79747491
1-(2-chloro-6-fluorophenyl)ethanamine
CID 53394777
1-(3-chloro-2-fluorophenyl)-N-methyl-1-(2,3,5,6-tetramethylphenyl)methanamine
CID 81267785
3-[chloro-(4-propan-2-ylphenyl)methyl]-1,2,4,5-tetramethylbenzene
CID 63433601
(2-chloro-6-fluorophenyl)-(2-methylphenyl)methanamine
CID 82087273
2-bromo-4-[chloro-(2-chloro-6-fluorophenyl)methyl]-1-fluorobenzene
CID 79743561

Frequently Asked Questions

What is the IUPAC name of 3-[chloro-(2-chloro-6-fluorophenyl)methyl]-1,2,4,5-tetramethylbenzene?
The IUPAC name of 3-[chloro-(2-chloro-6-fluorophenyl)methyl]-1,2,4,5-tetramethylbenzene (CID 63433736) is 3-[chloro-(2-chloro-6-fluorophenyl)methyl]-1,2,4,5-tetramethylbenzene.
What is the SMILES notation for 3-[chloro-(2-chloro-6-fluorophenyl)methyl]-1,2,4,5-tetramethylbenzene?
The canonical SMILES for 3-[chloro-(2-chloro-6-fluorophenyl)methyl]-1,2,4,5-tetramethylbenzene is Cc1cc(C)c(C)c(C(Cl)c2c(F)cccc2Cl)c1C.
What is the InChIKey of 3-[chloro-(2-chloro-6-fluorophenyl)methyl]-1,2,4,5-tetramethylbenzene?
The InChIKey is JJBKSVKCMZWSFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17Cl2F/c1-9-8-10(2)12(4)15(11(9)3)17(19)16-13(18)6-5-7-14(16)20/h5-8,17H,1-4H3.
What are the key properties of 3-[chloro-(2-chloro-6-fluorophenyl)methyl]-1,2,4,5-tetramethylbenzene?
3-[chloro-(2-chloro-6-fluorophenyl)methyl]-1,2,4,5-tetramethylbenzene has a molecular weight of 311.23 g/mol, XLogP of 6.04, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[chloro-(2-chloro-6-fluorophenyl)methyl]-1,2,4,5-tetramethylbenzene is sourced from PubChem (CID 63433736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).