5-methyl-2-[4-methyl-2,6-bis(trifluoromethyl)phenyl]-1,3-bis(trifluoromethyl)benzene

C18H10F12 — CID 21350863

IUPAC5-methyl-2-[4-methyl-2,6-bis(trifluoromethyl)phenyl]-1,3-bis(trifluoromethyl)benzene
SMILESCc1cc(C(F)(F)F)c(-c2c(C(F)(F)F)cc(C)cc2C(F)(F)F)c(C(F)(F)F)c1
InChIInChI=1S/C18H10F12/c1-7-3-9(15(19,20)21)13(10(4-7)16(22,23)24)14-11(17(25,26)27)5-8(2)6-12(14)18(28,29)30/h3-6H,1-2H3
InChIKeyXAXMIAVVJOSXBW-UHFFFAOYSA-N
MW454.25 g/mol
LogP8.05
Rot. Bonds1

About 5-methyl-2-[4-methyl-2,6-bis(trifluoromethyl)phenyl]-1,3-bis(trifluoromethyl)benzene

5-methyl-2-[4-methyl-2,6-bis(trifluoromethyl)phenyl]-1,3-bis(trifluoromethyl)benzene (PubChem CID 21350863) has the molecular formula C18H10F12 and a molecular weight of 454.25 g/mol. Its IUPAC name is 5-methyl-2-[4-methyl-2,6-bis(trifluoromethyl)phenyl]-1,3-bis(trifluoromethyl)benzene.

Molecular Properties

Compound Name5-methyl-2-[4-methyl-2,6-bis(trifluoromethyl)phenyl]-1,3-bis(trifluoromethyl)benzene
PubChem CID21350863
Molecular FormulaC18H10F12
Molecular Weight454.25 g/mol
Exact Mass454.06
IUPAC Name5-methyl-2-[4-methyl-2,6-bis(trifluoromethyl)phenyl]-1,3-bis(trifluoromethyl)benzene
SMILESCc1cc(C(F)(F)F)c(-c2c(C(F)(F)F)cc(C)cc2C(F)(F)F)c(C(F)(F)F)c1
InChIInChI=1S/C18H10F12/c1-7-3-9(15(19,20)21)13(10(4-7)16(22,23)24)14-11(17(25,26)27)5-8(2)6-12(14)18(28,29)30/h3-6H,1-2H3
InChIKeyXAXMIAVVJOSXBW-UHFFFAOYSA-N
XLogP8.05
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.25
LogP ≤ 58.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-[4-methyl-2,6-bis(trifluoromethyl)phenyl]-1,3-bis(trifluoromethyl)benzene?
The IUPAC name of 5-methyl-2-[4-methyl-2,6-bis(trifluoromethyl)phenyl]-1,3-bis(trifluoromethyl)benzene (CID 21350863) is 5-methyl-2-[4-methyl-2,6-bis(trifluoromethyl)phenyl]-1,3-bis(trifluoromethyl)benzene.
What is the SMILES notation for 5-methyl-2-[4-methyl-2,6-bis(trifluoromethyl)phenyl]-1,3-bis(trifluoromethyl)benzene?
The canonical SMILES for 5-methyl-2-[4-methyl-2,6-bis(trifluoromethyl)phenyl]-1,3-bis(trifluoromethyl)benzene is Cc1cc(C(F)(F)F)c(-c2c(C(F)(F)F)cc(C)cc2C(F)(F)F)c(C(F)(F)F)c1.
What is the InChIKey of 5-methyl-2-[4-methyl-2,6-bis(trifluoromethyl)phenyl]-1,3-bis(trifluoromethyl)benzene?
The InChIKey is XAXMIAVVJOSXBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10F12/c1-7-3-9(15(19,20)21)13(10(4-7)16(22,23)24)14-11(17(25,26)27)5-8(2)6-12(14)18(28,29)30/h3-6H,1-2H3.
What are the key properties of 5-methyl-2-[4-methyl-2,6-bis(trifluoromethyl)phenyl]-1,3-bis(trifluoromethyl)benzene?
5-methyl-2-[4-methyl-2,6-bis(trifluoromethyl)phenyl]-1,3-bis(trifluoromethyl)benzene has a molecular weight of 454.25 g/mol, XLogP of 8.05, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-[4-methyl-2,6-bis(trifluoromethyl)phenyl]-1,3-bis(trifluoromethyl)benzene is sourced from PubChem (CID 21350863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).