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

C22H15F15 — CID 169277761

IUPAC2-methyl-5-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)-2,6-bis(trifluoromethyl)phenyl]-1,3-bis(trifluoromethyl)benzene
SMILESCc1c(C(F)(F)F)cc(-c2c(C(F)(F)F)cc(CC(C)(C)C(F)(F)F)cc2C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C22H15F15/c1-9-12(18(23,24)25)6-11(7-13(9)19(26,27)28)16-14(20(29,30)31)4-10(5-15(16)21(32,33)34)8-17(2,3)22(35,36)37/h4-7H,8H2,1-3H3
InChIKeyPYORPKQKAGKOKA-UHFFFAOYSA-N
MW564.33 g/mol
LogP9.87
Rot. Bonds3

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

2-methyl-5-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)-2,6-bis(trifluoromethyl)phenyl]-1,3-bis(trifluoromethyl)benzene (PubChem CID 169277761) has the molecular formula C22H15F15 and a molecular weight of 564.33 g/mol. Its IUPAC name is 2-methyl-5-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)-2,6-bis(trifluoromethyl)phenyl]-1,3-bis(trifluoromethyl)benzene.

Molecular Properties

Compound Name2-methyl-5-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)-2,6-bis(trifluoromethyl)phenyl]-1,3-bis(trifluoromethyl)benzene
PubChem CID169277761
Molecular FormulaC22H15F15
Molecular Weight564.33 g/mol
Exact Mass564.09
IUPAC Name2-methyl-5-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)-2,6-bis(trifluoromethyl)phenyl]-1,3-bis(trifluoromethyl)benzene
SMILESCc1c(C(F)(F)F)cc(-c2c(C(F)(F)F)cc(CC(C)(C)C(F)(F)F)cc2C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C22H15F15/c1-9-12(18(23,24)25)6-11(7-13(9)19(26,27)28)16-14(20(29,30)31)4-10(5-15(16)21(32,33)34)8-17(2,3)22(35,36)37/h4-7H,8H2,1-3H3
InChIKeyPYORPKQKAGKOKA-UHFFFAOYSA-N
XLogP9.87
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.33
LogP ≤ 59.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)-2,6-bis(trifluoromethyl)phenyl]-1,3-bis(trifluoromethyl)benzene?
The IUPAC name of 2-methyl-5-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)-2,6-bis(trifluoromethyl)phenyl]-1,3-bis(trifluoromethyl)benzene (CID 169277761) is 2-methyl-5-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)-2,6-bis(trifluoromethyl)phenyl]-1,3-bis(trifluoromethyl)benzene.
What is the SMILES notation for 2-methyl-5-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)-2,6-bis(trifluoromethyl)phenyl]-1,3-bis(trifluoromethyl)benzene?
The canonical SMILES for 2-methyl-5-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)-2,6-bis(trifluoromethyl)phenyl]-1,3-bis(trifluoromethyl)benzene is Cc1c(C(F)(F)F)cc(-c2c(C(F)(F)F)cc(CC(C)(C)C(F)(F)F)cc2C(F)(F)F)cc1C(F)(F)F.
What is the InChIKey of 2-methyl-5-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)-2,6-bis(trifluoromethyl)phenyl]-1,3-bis(trifluoromethyl)benzene?
The InChIKey is PYORPKQKAGKOKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F15/c1-9-12(18(23,24)25)6-11(7-13(9)19(26,27)28)16-14(20(29,30)31)4-10(5-15(16)21(32,33)34)8-17(2,3)22(35,36)37/h4-7H,8H2,1-3H3.
What are the key properties of 2-methyl-5-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)-2,6-bis(trifluoromethyl)phenyl]-1,3-bis(trifluoromethyl)benzene?
2-methyl-5-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)-2,6-bis(trifluoromethyl)phenyl]-1,3-bis(trifluoromethyl)benzene has a molecular weight of 564.33 g/mol, XLogP of 9.87, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)-2,6-bis(trifluoromethyl)phenyl]-1,3-bis(trifluoromethyl)benzene is sourced from PubChem (CID 169277761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).