1-[dichloro(fluoro)methyl]-4-methylbenzene

C8H7Cl2F — CID 70232782

IUPAC1-[dichloro(fluoro)methyl]-4-methylbenzene
SMILESCc1ccc(C(F)(Cl)Cl)cc1
InChIInChI=1S/C8H7Cl2F/c1-6-2-4-7(5-3-6)8(9,10)11/h2-5H,1H3
InChIKeyRNRTWNUQGPIIRX-UHFFFAOYSA-N
MW193.05 g/mol
LogP3.55
Rot. Bonds1

About 1-[dichloro(fluoro)methyl]-4-methylbenzene

1-[dichloro(fluoro)methyl]-4-methylbenzene (PubChem CID 70232782) has the molecular formula C8H7Cl2F and a molecular weight of 193.05 g/mol. Its IUPAC name is 1-[dichloro(fluoro)methyl]-4-methylbenzene.

Molecular Properties

Compound Name1-[dichloro(fluoro)methyl]-4-methylbenzene
PubChem CID70232782
Molecular FormulaC8H7Cl2F
Molecular Weight193.05 g/mol
Exact Mass191.99
IUPAC Name1-[dichloro(fluoro)methyl]-4-methylbenzene
SMILESCc1ccc(C(F)(Cl)Cl)cc1
InChIInChI=1S/C8H7Cl2F/c1-6-2-4-7(5-3-6)8(9,10)11/h2-5H,1H3
InChIKeyRNRTWNUQGPIIRX-UHFFFAOYSA-N
XLogP3.55
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.05
LogP ≤ 53.55
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

dichloro(difluoro)methane;1,4-xylene
CID 161479390
1-methyl-4-(trifluoromethyl)benzene bromide
CID 158317252
1-methyl-4-[4-[4-[4-(trifluoromethyl)phenyl]phenyl]phenyl]benzene
CID 59630308
1-[difluoro-(4-methylphenyl)methyl]-4-methylbenzene
CID 14938913
1-[dichloro-(4-methylphenyl)methyl]-4-methylbenzene
CID 11832317
ethane;1-methyl-4-[1,1,2,2-tetrachloro-2-(4-methylphenyl)ethyl]benzene
CID 90984706
1-methyl-4-(trifluoromethyl)benzene;toluene
CID 159876070
2-[4-[1,1,2,2-tetrafluoro-2-(4-methylphenyl)ethyl]phenyl]propan-2-amine;hydrochloride
CID 90675046
[difluoro-(4-methylphenyl)methyl]thallium
CID 153168176
1,1,1,2,2,2-hexachloroethane;1,4-xylene
CID 174736930
1-methyl-4-[2-[4-(trifluoromethyl)phenyl]ethyl]benzene
CID 20686233
1-(1,1-difluoro-2,2-dimethylpropyl)-4-methylbenzene
CID 22261761

Frequently Asked Questions

What is the IUPAC name of 1-[dichloro(fluoro)methyl]-4-methylbenzene?
The IUPAC name of 1-[dichloro(fluoro)methyl]-4-methylbenzene (CID 70232782) is 1-[dichloro(fluoro)methyl]-4-methylbenzene.
What is the SMILES notation for 1-[dichloro(fluoro)methyl]-4-methylbenzene?
The canonical SMILES for 1-[dichloro(fluoro)methyl]-4-methylbenzene is Cc1ccc(C(F)(Cl)Cl)cc1.
What is the InChIKey of 1-[dichloro(fluoro)methyl]-4-methylbenzene?
The InChIKey is RNRTWNUQGPIIRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7Cl2F/c1-6-2-4-7(5-3-6)8(9,10)11/h2-5H,1H3.
What are the key properties of 1-[dichloro(fluoro)methyl]-4-methylbenzene?
1-[dichloro(fluoro)methyl]-4-methylbenzene has a molecular weight of 193.05 g/mol, XLogP of 3.55, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[dichloro(fluoro)methyl]-4-methylbenzene is sourced from PubChem (CID 70232782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).