2-[chloro-(2,4-dimethylphenyl)methyl]-5-fluoro-1,3-dimethylbenzene

C17H18ClF — CID 106879841

IUPAC2-[chloro-(2,4-dimethylphenyl)methyl]-5-fluoro-1,3-dimethylbenzene
SMILESCc1ccc(C(Cl)c2c(C)cc(F)cc2C)c(C)c1
InChIInChI=1S/C17H18ClF/c1-10-5-6-15(11(2)7-10)17(18)16-12(3)8-14(19)9-13(16)4/h5-9,17H,1-4H3
InChIKeyOQTCUBNBFDFRRR-UHFFFAOYSA-N
MW276.78 g/mol
LogP5.39
Rot. Bonds2

About 2-[chloro-(2,4-dimethylphenyl)methyl]-5-fluoro-1,3-dimethylbenzene

2-[chloro-(2,4-dimethylphenyl)methyl]-5-fluoro-1,3-dimethylbenzene (PubChem CID 106879841) has the molecular formula C17H18ClF and a molecular weight of 276.78 g/mol. Its IUPAC name is 2-[chloro-(2,4-dimethylphenyl)methyl]-5-fluoro-1,3-dimethylbenzene.

Molecular Properties

Compound Name2-[chloro-(2,4-dimethylphenyl)methyl]-5-fluoro-1,3-dimethylbenzene
PubChem CID106879841
Molecular FormulaC17H18ClF
Molecular Weight276.78 g/mol
Exact Mass276.11
IUPAC Name2-[chloro-(2,4-dimethylphenyl)methyl]-5-fluoro-1,3-dimethylbenzene
SMILESCc1ccc(C(Cl)c2c(C)cc(F)cc2C)c(C)c1
InChIInChI=1S/C17H18ClF/c1-10-5-6-15(11(2)7-10)17(18)16-12(3)8-14(19)9-13(16)4/h5-9,17H,1-4H3
InChIKeyOQTCUBNBFDFRRR-UHFFFAOYSA-N
XLogP5.39
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500276.78
LogP ≤ 55.39
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-methoxy-5-methylphenyl)methyl]-5-fluoro-1,3-dimethylbenzene
CID 106879793
2-[chloro-(2-chloro-4-fluorophenyl)methyl]-1,3,5-trimethylbenzene
CID 63431338
2-[chloro-(2,5-dimethylphenyl)methyl]-1,3,5-trimethylbenzene
CID 55200035
2-[chloro-(2,3-dimethylphenyl)methyl]-5-fluoro-1,3-dimethylbenzene
CID 106879809
1-[chloro-(2,4-dimethylphenyl)methyl]-2-fluoro-3-methylbenzene
CID 81477595
1-[chloro-(4-methylphenyl)methyl]-2,4-dimethylbenzene
CID 63428656
1-[chloro-(2-fluoro-6-methoxyphenyl)methyl]-2,4-dimethylbenzene
CID 65432513
1-[chloro-(2-chloro-4-methylphenyl)methyl]-2,4-dimethylbenzene
CID 106862883
1-chloro-4-[chloro-(2,4-dimethylphenyl)methyl]-2,5-difluorobenzene
CID 82771221
1-chloro-2-[chloro-(2,4-dimethylphenyl)methyl]-5-fluoro-4-methylbenzene
CID 81050811
2-[(2-bromo-5-fluorophenyl)-chloromethyl]-1,3,5-trimethylbenzene
CID 63431799
2-[chloro-(4-fluoro-2,6-dimethylphenyl)methyl]-3-methylfuran
CID 106879675

Frequently Asked Questions

What is the IUPAC name of 2-[chloro-(2,4-dimethylphenyl)methyl]-5-fluoro-1,3-dimethylbenzene?
The IUPAC name of 2-[chloro-(2,4-dimethylphenyl)methyl]-5-fluoro-1,3-dimethylbenzene (CID 106879841) is 2-[chloro-(2,4-dimethylphenyl)methyl]-5-fluoro-1,3-dimethylbenzene.
What is the SMILES notation for 2-[chloro-(2,4-dimethylphenyl)methyl]-5-fluoro-1,3-dimethylbenzene?
The canonical SMILES for 2-[chloro-(2,4-dimethylphenyl)methyl]-5-fluoro-1,3-dimethylbenzene is Cc1ccc(C(Cl)c2c(C)cc(F)cc2C)c(C)c1.
What is the InChIKey of 2-[chloro-(2,4-dimethylphenyl)methyl]-5-fluoro-1,3-dimethylbenzene?
The InChIKey is OQTCUBNBFDFRRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClF/c1-10-5-6-15(11(2)7-10)17(18)16-12(3)8-14(19)9-13(16)4/h5-9,17H,1-4H3.
What are the key properties of 2-[chloro-(2,4-dimethylphenyl)methyl]-5-fluoro-1,3-dimethylbenzene?
2-[chloro-(2,4-dimethylphenyl)methyl]-5-fluoro-1,3-dimethylbenzene has a molecular weight of 276.78 g/mol, XLogP of 5.39, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[chloro-(2,4-dimethylphenyl)methyl]-5-fluoro-1,3-dimethylbenzene is sourced from PubChem (CID 106879841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).