1,2-dichloro-4-fluoro-3-(2-methylphenyl)benzene

C13H9Cl2F — CID 164891854

IUPAC1,2-dichloro-4-fluoro-3-(2-methylphenyl)benzene
SMILESCc1ccccc1-c1c(F)ccc(Cl)c1Cl
InChIInChI=1S/C13H9Cl2F/c1-8-4-2-3-5-9(8)12-11(16)7-6-10(14)13(12)15/h2-7H,1H3
InChIKeyGWEMOOARKKNTNT-UHFFFAOYSA-N
MW255.12 g/mol
LogP5.11
Rot. Bonds1

About 1,2-dichloro-4-fluoro-3-(2-methylphenyl)benzene

1,2-dichloro-4-fluoro-3-(2-methylphenyl)benzene (PubChem CID 164891854) has the molecular formula C13H9Cl2F and a molecular weight of 255.12 g/mol. Its IUPAC name is 1,2-dichloro-4-fluoro-3-(2-methylphenyl)benzene.

Molecular Properties

Compound Name1,2-dichloro-4-fluoro-3-(2-methylphenyl)benzene
PubChem CID164891854
Molecular FormulaC13H9Cl2F
Molecular Weight255.12 g/mol
Exact Mass254.01
IUPAC Name1,2-dichloro-4-fluoro-3-(2-methylphenyl)benzene
SMILESCc1ccccc1-c1c(F)ccc(Cl)c1Cl
InChIInChI=1S/C13H9Cl2F/c1-8-4-2-3-5-9(8)12-11(16)7-6-10(14)13(12)15/h2-7H,1H3
InChIKeyGWEMOOARKKNTNT-UHFFFAOYSA-N
XLogP5.11
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500255.12
LogP ≤ 55.11
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-(2-methylphenyl)benzene?
The IUPAC name of 1,2-dichloro-4-fluoro-3-(2-methylphenyl)benzene (CID 164891854) is 1,2-dichloro-4-fluoro-3-(2-methylphenyl)benzene.
What is the SMILES notation for 1,2-dichloro-4-fluoro-3-(2-methylphenyl)benzene?
The canonical SMILES for 1,2-dichloro-4-fluoro-3-(2-methylphenyl)benzene is Cc1ccccc1-c1c(F)ccc(Cl)c1Cl.
What is the InChIKey of 1,2-dichloro-4-fluoro-3-(2-methylphenyl)benzene?
The InChIKey is GWEMOOARKKNTNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9Cl2F/c1-8-4-2-3-5-9(8)12-11(16)7-6-10(14)13(12)15/h2-7H,1H3.
What are the key properties of 1,2-dichloro-4-fluoro-3-(2-methylphenyl)benzene?
1,2-dichloro-4-fluoro-3-(2-methylphenyl)benzene has a molecular weight of 255.12 g/mol, XLogP of 5.11, 1 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-(2-methylphenyl)benzene is sourced from PubChem (CID 164891854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).