2-[3-chloro-2-(chloromethyl)-2-(2-methylphenyl)propyl]-4-fluoro-1-methylbenzene

C18H19Cl2F — CID 105376120

IUPAC2-[3-chloro-2-(chloromethyl)-2-(2-methylphenyl)propyl]-4-fluoro-1-methylbenzene
SMILESCc1ccc(F)cc1CC(CCl)(CCl)c1ccccc1C
InChIInChI=1S/C18H19Cl2F/c1-13-7-8-16(21)9-15(13)10-18(11-19,12-20)17-6-4-3-5-14(17)2/h3-9H,10-12H2,1-2H3
InChIKeyVEPTVPYKTGTUFX-UHFFFAOYSA-N
MW325.25 g/mol
LogP5.40
Rot. Bonds5

About 2-[3-chloro-2-(chloromethyl)-2-(2-methylphenyl)propyl]-4-fluoro-1-methylbenzene

2-[3-chloro-2-(chloromethyl)-2-(2-methylphenyl)propyl]-4-fluoro-1-methylbenzene (PubChem CID 105376120) has the molecular formula C18H19Cl2F and a molecular weight of 325.25 g/mol. Its IUPAC name is 2-[3-chloro-2-(chloromethyl)-2-(2-methylphenyl)propyl]-4-fluoro-1-methylbenzene.

Molecular Properties

Compound Name2-[3-chloro-2-(chloromethyl)-2-(2-methylphenyl)propyl]-4-fluoro-1-methylbenzene
PubChem CID105376120
Molecular FormulaC18H19Cl2F
Molecular Weight325.25 g/mol
Exact Mass324.08
IUPAC Name2-[3-chloro-2-(chloromethyl)-2-(2-methylphenyl)propyl]-4-fluoro-1-methylbenzene
SMILESCc1ccc(F)cc1CC(CCl)(CCl)c1ccccc1C
InChIInChI=1S/C18H19Cl2F/c1-13-7-8-16(21)9-15(13)10-18(11-19,12-20)17-6-4-3-5-14(17)2/h3-9H,10-12H2,1-2H3
InChIKeyVEPTVPYKTGTUFX-UHFFFAOYSA-N
XLogP5.40
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500325.25
LogP ≤ 55.40
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-[3-chloro-2-(chloromethyl)-2-(3-fluorophenyl)propyl]-4-fluoro-1-methylbenzene
CID 105376123
2-(2-chlorophenyl)-2-[(5-fluoro-2-methylphenyl)methyl]propane-1,3-diol
CID 105376102
2-[(2,5-difluorophenyl)methyl]-2-(2-methylphenyl)propane-1,3-diol
CID 79444639
1-[3-chloro-2-(chloromethyl)-2-(3-fluorophenyl)propyl]-2-methylbenzene
CID 79453063
1-chloro-2-[1-chloro-2-(chloromethyl)-3-(2-methylphenyl)propan-2-yl]benzene
CID 79453918
2-[2,2-bis(chloromethyl)pentyl]-4-fluoro-1-methylbenzene
CID 105376114
2-[3-chloro-2-(chloromethyl)-2-phenylpropyl]-1,4-dimethylbenzene
CID 79447240
2-[3-bromo-2-(bromomethyl)-2-(3-bromophenyl)propyl]-4-fluoro-1-methylbenzene
CID 105376149
2-[(5-fluoro-2-methylphenyl)methyl]-2-methylpropane-1,3-diol
CID 105376091
1-(5-fluoro-2-methylphenyl)-N,2-dimethylpropan-2-amine
CID 83698852
1-(5-fluoro-2-methylphenyl)-2-phenylbutan-2-amine
CID 105373090
2-tert-butyl-N-[(5-fluoro-2-methylphenyl)methyl]aniline
CID 105371074

Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-2-(chloromethyl)-2-(2-methylphenyl)propyl]-4-fluoro-1-methylbenzene?
The IUPAC name of 2-[3-chloro-2-(chloromethyl)-2-(2-methylphenyl)propyl]-4-fluoro-1-methylbenzene (CID 105376120) is 2-[3-chloro-2-(chloromethyl)-2-(2-methylphenyl)propyl]-4-fluoro-1-methylbenzene.
What is the SMILES notation for 2-[3-chloro-2-(chloromethyl)-2-(2-methylphenyl)propyl]-4-fluoro-1-methylbenzene?
The canonical SMILES for 2-[3-chloro-2-(chloromethyl)-2-(2-methylphenyl)propyl]-4-fluoro-1-methylbenzene is Cc1ccc(F)cc1CC(CCl)(CCl)c1ccccc1C.
What is the InChIKey of 2-[3-chloro-2-(chloromethyl)-2-(2-methylphenyl)propyl]-4-fluoro-1-methylbenzene?
The InChIKey is VEPTVPYKTGTUFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19Cl2F/c1-13-7-8-16(21)9-15(13)10-18(11-19,12-20)17-6-4-3-5-14(17)2/h3-9H,10-12H2,1-2H3.
What are the key properties of 2-[3-chloro-2-(chloromethyl)-2-(2-methylphenyl)propyl]-4-fluoro-1-methylbenzene?
2-[3-chloro-2-(chloromethyl)-2-(2-methylphenyl)propyl]-4-fluoro-1-methylbenzene has a molecular weight of 325.25 g/mol, XLogP of 5.40, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-2-(chloromethyl)-2-(2-methylphenyl)propyl]-4-fluoro-1-methylbenzene is sourced from PubChem (CID 105376120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).