1,2,4-trifluoro-5-methyl-3,6-bis(4-methylphenyl)benzene

C21H17F3 — CID 144582463

IUPAC1,2,4-trifluoro-5-methyl-3,6-bis(4-methylphenyl)benzene
SMILESCc1ccc(-c2c(C)c(F)c(-c3ccc(C)cc3)c(F)c2F)cc1
InChIInChI=1S/C21H17F3/c1-12-4-8-15(9-5-12)17-14(3)19(22)18(21(24)20(17)23)16-10-6-13(2)7-11-16/h4-11H,1-3H3
InChIKeyDNRKFXBVVSAEFL-UHFFFAOYSA-N
MW326.36 g/mol
LogP6.36
Rot. Bonds2

About 1,2,4-trifluoro-5-methyl-3,6-bis(4-methylphenyl)benzene

1,2,4-trifluoro-5-methyl-3,6-bis(4-methylphenyl)benzene (PubChem CID 144582463) has the molecular formula C21H17F3 and a molecular weight of 326.36 g/mol. Its IUPAC name is 1,2,4-trifluoro-5-methyl-3,6-bis(4-methylphenyl)benzene.

Molecular Properties

Compound Name1,2,4-trifluoro-5-methyl-3,6-bis(4-methylphenyl)benzene
PubChem CID144582463
Molecular FormulaC21H17F3
Molecular Weight326.36 g/mol
Exact Mass326.13
IUPAC Name1,2,4-trifluoro-5-methyl-3,6-bis(4-methylphenyl)benzene
SMILESCc1ccc(-c2c(C)c(F)c(-c3ccc(C)cc3)c(F)c2F)cc1
InChIInChI=1S/C21H17F3/c1-12-4-8-15(9-5-12)17-14(3)19(22)18(21(24)20(17)23)16-10-6-13(2)7-11-16/h4-11H,1-3H3
InChIKeyDNRKFXBVVSAEFL-UHFFFAOYSA-N
XLogP6.36
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.36
LogP ≤ 56.36
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-5-methyl-3,6-bis(4-methylphenyl)benzene?
The IUPAC name of 1,2,4-trifluoro-5-methyl-3,6-bis(4-methylphenyl)benzene (CID 144582463) is 1,2,4-trifluoro-5-methyl-3,6-bis(4-methylphenyl)benzene.
What is the SMILES notation for 1,2,4-trifluoro-5-methyl-3,6-bis(4-methylphenyl)benzene?
The canonical SMILES for 1,2,4-trifluoro-5-methyl-3,6-bis(4-methylphenyl)benzene is Cc1ccc(-c2c(C)c(F)c(-c3ccc(C)cc3)c(F)c2F)cc1.
What is the InChIKey of 1,2,4-trifluoro-5-methyl-3,6-bis(4-methylphenyl)benzene?
The InChIKey is DNRKFXBVVSAEFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3/c1-12-4-8-15(9-5-12)17-14(3)19(22)18(21(24)20(17)23)16-10-6-13(2)7-11-16/h4-11H,1-3H3.
What are the key properties of 1,2,4-trifluoro-5-methyl-3,6-bis(4-methylphenyl)benzene?
1,2,4-trifluoro-5-methyl-3,6-bis(4-methylphenyl)benzene has a molecular weight of 326.36 g/mol, XLogP of 6.36, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,4-trifluoro-5-methyl-3,6-bis(4-methylphenyl)benzene is sourced from PubChem (CID 144582463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).