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

C16H16ClF — CID 81477595

IUPAC1-[chloro-(2,4-dimethylphenyl)methyl]-2-fluoro-3-methylbenzene
SMILESCc1ccc(C(Cl)c2cccc(C)c2F)c(C)c1
InChIInChI=1S/C16H16ClF/c1-10-7-8-13(12(3)9-10)15(17)14-6-4-5-11(2)16(14)18/h4-9,15H,1-3H3
InChIKeyPDUUVCNVOPDQNJ-UHFFFAOYSA-N
MW262.75 g/mol
LogP5.08
Rot. Bonds2

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

1-[chloro-(2,4-dimethylphenyl)methyl]-2-fluoro-3-methylbenzene (PubChem CID 81477595) has the molecular formula C16H16ClF and a molecular weight of 262.75 g/mol. Its IUPAC name is 1-[chloro-(2,4-dimethylphenyl)methyl]-2-fluoro-3-methylbenzene.

Molecular Properties

Compound Name1-[chloro-(2,4-dimethylphenyl)methyl]-2-fluoro-3-methylbenzene
PubChem CID81477595
Molecular FormulaC16H16ClF
Molecular Weight262.75 g/mol
Exact Mass262.09
IUPAC Name1-[chloro-(2,4-dimethylphenyl)methyl]-2-fluoro-3-methylbenzene
SMILESCc1ccc(C(Cl)c2cccc(C)c2F)c(C)c1
InChIInChI=1S/C16H16ClF/c1-10-7-8-13(12(3)9-10)15(17)14-6-4-5-11(2)16(14)18/h4-9,15H,1-3H3
InChIKeyPDUUVCNVOPDQNJ-UHFFFAOYSA-N
XLogP5.08
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500262.75
LogP ≤ 55.08
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-fluoro-3-methylphenyl)methyl]-2,4,5-trifluorobenzene
CID 103303846
1-[chloro-(2-chloro-4-methylphenyl)methyl]-2,4-dimethylbenzene
CID 106862883
2-[chloro-(2,4-dimethylphenyl)methyl]-5-fluoro-1,3-dimethylbenzene
CID 106879841
1-chloro-2-[chloro-(2,4-dimethylphenyl)methyl]-5-fluoro-4-methylbenzene
CID 81050811
1-chloro-4-[chloro-(2,4-dimethylphenyl)methyl]-2,5-difluorobenzene
CID 82771221
1-[chloro-(4-methylphenyl)methyl]-2,4-dimethylbenzene
CID 63428656
N-[(2,4-dimethylphenyl)-(2-fluoro-3-methylphenyl)methyl]propan-1-amine
CID 81482203
1-[chloro-(2-fluoro-6-methoxyphenyl)methyl]-2,4-dimethylbenzene
CID 65432513
1-bromo-4-[chloro-(2-fluoro-3-methylphenyl)methyl]naphthalene
CID 81482247
1-chloro-2-[chloro-(2-fluoro-3-methylphenyl)methyl]-4,5-dimethoxybenzene
CID 81481475
1-chloro-4-[chloro-(2,4-dimethylphenyl)methyl]naphthalene
CID 79592602
1-bromo-2-[chloro-(2-fluoro-3-methylphenyl)methyl]-4,5-dimethoxybenzene
CID 81481122

Frequently Asked Questions

What is the IUPAC name of 1-[chloro-(2,4-dimethylphenyl)methyl]-2-fluoro-3-methylbenzene?
The IUPAC name of 1-[chloro-(2,4-dimethylphenyl)methyl]-2-fluoro-3-methylbenzene (CID 81477595) is 1-[chloro-(2,4-dimethylphenyl)methyl]-2-fluoro-3-methylbenzene.
What is the SMILES notation for 1-[chloro-(2,4-dimethylphenyl)methyl]-2-fluoro-3-methylbenzene?
The canonical SMILES for 1-[chloro-(2,4-dimethylphenyl)methyl]-2-fluoro-3-methylbenzene is Cc1ccc(C(Cl)c2cccc(C)c2F)c(C)c1.
What is the InChIKey of 1-[chloro-(2,4-dimethylphenyl)methyl]-2-fluoro-3-methylbenzene?
The InChIKey is PDUUVCNVOPDQNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClF/c1-10-7-8-13(12(3)9-10)15(17)14-6-4-5-11(2)16(14)18/h4-9,15H,1-3H3.
What are the key properties of 1-[chloro-(2,4-dimethylphenyl)methyl]-2-fluoro-3-methylbenzene?
1-[chloro-(2,4-dimethylphenyl)methyl]-2-fluoro-3-methylbenzene has a molecular weight of 262.75 g/mol, XLogP of 5.08, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[chloro-(2,4-dimethylphenyl)methyl]-2-fluoro-3-methylbenzene is sourced from PubChem (CID 81477595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).