1,2,4-trifluoro-3,5-dimethyl-6-(trifluoromethyl)benzene

C9H6F6 — CID 146848679

IUPAC1,2,4-trifluoro-3,5-dimethyl-6-(trifluoromethyl)benzene
SMILESCc1c(F)c(C)c(C(F)(F)F)c(F)c1F
InChIInChI=1S/C9H6F6/c1-3-5(9(13,14)15)8(12)7(11)4(2)6(3)10/h1-2H3
InChIKeySHWLZXHRDPEULW-UHFFFAOYSA-N
MW228.13 g/mol
LogP3.74
Rot. Bonds

About 1,2,4-trifluoro-3,5-dimethyl-6-(trifluoromethyl)benzene

1,2,4-trifluoro-3,5-dimethyl-6-(trifluoromethyl)benzene (PubChem CID 146848679) has the molecular formula C9H6F6 and a molecular weight of 228.13 g/mol. Its IUPAC name is 1,2,4-trifluoro-3,5-dimethyl-6-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1,2,4-trifluoro-3,5-dimethyl-6-(trifluoromethyl)benzene
PubChem CID146848679
Molecular FormulaC9H6F6
Molecular Weight228.13 g/mol
Exact Mass228.04
IUPAC Name1,2,4-trifluoro-3,5-dimethyl-6-(trifluoromethyl)benzene
SMILESCc1c(F)c(C)c(C(F)(F)F)c(F)c1F
InChIInChI=1S/C9H6F6/c1-3-5(9(13,14)15)8(12)7(11)4(2)6(3)10/h1-2H3
InChIKeySHWLZXHRDPEULW-UHFFFAOYSA-N
XLogP3.74
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.13
LogP ≤ 53.74
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 1,2,4-trifluoro-3,5-dimethyl-6-(trifluoromethyl)benzene?
The IUPAC name of 1,2,4-trifluoro-3,5-dimethyl-6-(trifluoromethyl)benzene (CID 146848679) is 1,2,4-trifluoro-3,5-dimethyl-6-(trifluoromethyl)benzene.
What is the SMILES notation for 1,2,4-trifluoro-3,5-dimethyl-6-(trifluoromethyl)benzene?
The canonical SMILES for 1,2,4-trifluoro-3,5-dimethyl-6-(trifluoromethyl)benzene is Cc1c(F)c(C)c(C(F)(F)F)c(F)c1F.
What is the InChIKey of 1,2,4-trifluoro-3,5-dimethyl-6-(trifluoromethyl)benzene?
The InChIKey is SHWLZXHRDPEULW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F6/c1-3-5(9(13,14)15)8(12)7(11)4(2)6(3)10/h1-2H3.
What are the key properties of 1,2,4-trifluoro-3,5-dimethyl-6-(trifluoromethyl)benzene?
1,2,4-trifluoro-3,5-dimethyl-6-(trifluoromethyl)benzene has a molecular weight of 228.13 g/mol, XLogP of 3.74, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,4-trifluoro-3,5-dimethyl-6-(trifluoromethyl)benzene is sourced from PubChem (CID 146848679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).