2-fluoro-1,3-bis(2-fluoro-5-methylphenyl)-5-methylbenzene

C21H17F3 — CID 13230580

IUPAC2-fluoro-1,3-bis(2-fluoro-5-methylphenyl)-5-methylbenzene
SMILESCc1ccc(F)c(-c2cc(C)cc(-c3cc(C)ccc3F)c2F)c1
InChIInChI=1S/C21H17F3/c1-12-4-6-19(22)15(8-12)17-10-14(3)11-18(21(17)24)16-9-13(2)5-7-20(16)23/h4-11H,1-3H3
InChIKeyIUXLWVQJTIQDFN-UHFFFAOYSA-N
MW326.36 g/mol
LogP6.36
Rot. Bonds2

About 2-fluoro-1,3-bis(2-fluoro-5-methylphenyl)-5-methylbenzene

2-fluoro-1,3-bis(2-fluoro-5-methylphenyl)-5-methylbenzene (PubChem CID 13230580) has the molecular formula C21H17F3 and a molecular weight of 326.36 g/mol. Its IUPAC name is 2-fluoro-1,3-bis(2-fluoro-5-methylphenyl)-5-methylbenzene.

Molecular Properties

Compound Name2-fluoro-1,3-bis(2-fluoro-5-methylphenyl)-5-methylbenzene
PubChem CID13230580
Molecular FormulaC21H17F3
Molecular Weight326.36 g/mol
Exact Mass326.13
IUPAC Name2-fluoro-1,3-bis(2-fluoro-5-methylphenyl)-5-methylbenzene
SMILESCc1ccc(F)c(-c2cc(C)cc(-c3cc(C)ccc3F)c2F)c1
InChIInChI=1S/C21H17F3/c1-12-4-6-19(22)15(8-12)17-10-14(3)11-18(21(17)24)16-9-13(2)5-7-20(16)23/h4-11H,1-3H3
InChIKeyIUXLWVQJTIQDFN-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

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-1,3-bis(2-fluoro-5-methylphenyl)-5-methylbenzene?
The IUPAC name of 2-fluoro-1,3-bis(2-fluoro-5-methylphenyl)-5-methylbenzene (CID 13230580) is 2-fluoro-1,3-bis(2-fluoro-5-methylphenyl)-5-methylbenzene.
What is the SMILES notation for 2-fluoro-1,3-bis(2-fluoro-5-methylphenyl)-5-methylbenzene?
The canonical SMILES for 2-fluoro-1,3-bis(2-fluoro-5-methylphenyl)-5-methylbenzene is Cc1ccc(F)c(-c2cc(C)cc(-c3cc(C)ccc3F)c2F)c1.
What is the InChIKey of 2-fluoro-1,3-bis(2-fluoro-5-methylphenyl)-5-methylbenzene?
The InChIKey is IUXLWVQJTIQDFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3/c1-12-4-6-19(22)15(8-12)17-10-14(3)11-18(21(17)24)16-9-13(2)5-7-20(16)23/h4-11H,1-3H3.
What are the key properties of 2-fluoro-1,3-bis(2-fluoro-5-methylphenyl)-5-methylbenzene?
2-fluoro-1,3-bis(2-fluoro-5-methylphenyl)-5-methylbenzene 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 2-fluoro-1,3-bis(2-fluoro-5-methylphenyl)-5-methylbenzene is sourced from PubChem (CID 13230580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).