1,2-dichloro-4-fluoro-3-methylbenzene

C7H5Cl2F — CID 11686998

IUPAC1,2-dichloro-4-fluoro-3-methylbenzene
SMILESCc1c(F)ccc(Cl)c1Cl
InChIInChI=1S/C7H5Cl2F/c1-4-6(10)3-2-5(8)7(4)9/h2-3H,1H3
InChIKeyBNDBNWZIQPVJGZ-UHFFFAOYSA-N
MW179.02 g/mol
LogP3.44
Rot. Bonds

About 1,2-dichloro-4-fluoro-3-methylbenzene

1,2-dichloro-4-fluoro-3-methylbenzene (PubChem CID 11686998) has the molecular formula C7H5Cl2F and a molecular weight of 179.02 g/mol. Its IUPAC name is 1,2-dichloro-4-fluoro-3-methylbenzene.

Molecular Properties

Compound Name1,2-dichloro-4-fluoro-3-methylbenzene
PubChem CID11686998
Molecular FormulaC7H5Cl2F
Molecular Weight179.02 g/mol
Exact Mass177.98
IUPAC Name1,2-dichloro-4-fluoro-3-methylbenzene
SMILESCc1c(F)ccc(Cl)c1Cl
InChIInChI=1S/C7H5Cl2F/c1-4-6(10)3-2-5(8)7(4)9/h2-3H,1H3
InChIKeyBNDBNWZIQPVJGZ-UHFFFAOYSA-N
XLogP3.44
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.02
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,2-dichloro-4-fluoro-3-methylbenzene?
The IUPAC name of 1,2-dichloro-4-fluoro-3-methylbenzene (CID 11686998) is 1,2-dichloro-4-fluoro-3-methylbenzene.
What is the SMILES notation for 1,2-dichloro-4-fluoro-3-methylbenzene?
The canonical SMILES for 1,2-dichloro-4-fluoro-3-methylbenzene is Cc1c(F)ccc(Cl)c1Cl.
What is the InChIKey of 1,2-dichloro-4-fluoro-3-methylbenzene?
The InChIKey is BNDBNWZIQPVJGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5Cl2F/c1-4-6(10)3-2-5(8)7(4)9/h2-3H,1H3.
What are the key properties of 1,2-dichloro-4-fluoro-3-methylbenzene?
1,2-dichloro-4-fluoro-3-methylbenzene has a molecular weight of 179.02 g/mol, XLogP of 3.44, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dichloro-4-fluoro-3-methylbenzene is sourced from PubChem (CID 11686998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).