1-chloro-2,3,6-trifluoro-4,5-dimethylbenzene

C8H6ClF3 — CID 175248816

IUPAC1-chloro-2,3,6-trifluoro-4,5-dimethylbenzene
SMILESCc1c(C)c(F)c(Cl)c(F)c1F
InChIInChI=1S/C8H6ClF3/c1-3-4(2)7(11)8(12)5(9)6(3)10/h1-2H3
InChIKeyQLWXOMHULZXZSG-UHFFFAOYSA-N
MW194.58 g/mol
LogP3.37
Rot. Bonds

About 1-chloro-2,3,6-trifluoro-4,5-dimethylbenzene

1-chloro-2,3,6-trifluoro-4,5-dimethylbenzene (PubChem CID 175248816) has the molecular formula C8H6ClF3 and a molecular weight of 194.58 g/mol. Its IUPAC name is 1-chloro-2,3,6-trifluoro-4,5-dimethylbenzene.

Molecular Properties

Compound Name1-chloro-2,3,6-trifluoro-4,5-dimethylbenzene
PubChem CID175248816
Molecular FormulaC8H6ClF3
Molecular Weight194.58 g/mol
Exact Mass194.01
IUPAC Name1-chloro-2,3,6-trifluoro-4,5-dimethylbenzene
SMILESCc1c(C)c(F)c(Cl)c(F)c1F
InChIInChI=1S/C8H6ClF3/c1-3-4(2)7(11)8(12)5(9)6(3)10/h1-2H3
InChIKeyQLWXOMHULZXZSG-UHFFFAOYSA-N
XLogP3.37
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.58
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-2,3,6-trifluoro-4,5-dimethylbenzene?
The IUPAC name of 1-chloro-2,3,6-trifluoro-4,5-dimethylbenzene (CID 175248816) is 1-chloro-2,3,6-trifluoro-4,5-dimethylbenzene.
What is the SMILES notation for 1-chloro-2,3,6-trifluoro-4,5-dimethylbenzene?
The canonical SMILES for 1-chloro-2,3,6-trifluoro-4,5-dimethylbenzene is Cc1c(C)c(F)c(Cl)c(F)c1F.
What is the InChIKey of 1-chloro-2,3,6-trifluoro-4,5-dimethylbenzene?
The InChIKey is QLWXOMHULZXZSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClF3/c1-3-4(2)7(11)8(12)5(9)6(3)10/h1-2H3.
What are the key properties of 1-chloro-2,3,6-trifluoro-4,5-dimethylbenzene?
1-chloro-2,3,6-trifluoro-4,5-dimethylbenzene has a molecular weight of 194.58 g/mol, XLogP of 3.37, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2,3,6-trifluoro-4,5-dimethylbenzene is sourced from PubChem (CID 175248816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).