5-[1,1,1,3,3,3-hexafluoro-2-[5-hydroxy-4-methyl-2-(trifluoromethyl)phenyl]propan-2-yl]-2-methyl-4-(trifluoromethyl)phenol

C19H12F12O2 — CID 134165364

IUPAC5-[1,1,1,3,3,3-hexafluoro-2-[5-hydroxy-4-methyl-2-(trifluoromethyl)phenyl]propan-2-yl]-2-methyl-4-(trifluoromethyl)phenol
SMILESCc1cc(C(F)(F)F)c(C(c2cc(O)c(C)cc2C(F)(F)F)(C(F)(F)F)C(F)(F)F)cc1O
InChIInChI=1S/C19H12F12O2/c1-7-3-11(16(20,21)22)9(5-13(7)32)15(18(26,27)28,19(29,30)31)10-6-14(33)8(2)4-12(10)17(23,24)25/h3-6,32-33H,1-2H3
InChIKeyKBKPJVDLYXXNSN-UHFFFAOYSA-N
MW500.28 g/mol
LogP7.16
Rot. Bonds2

About 5-[1,1,1,3,3,3-hexafluoro-2-[5-hydroxy-4-methyl-2-(trifluoromethyl)phenyl]propan-2-yl]-2-methyl-4-(trifluoromethyl)phenol

5-[1,1,1,3,3,3-hexafluoro-2-[5-hydroxy-4-methyl-2-(trifluoromethyl)phenyl]propan-2-yl]-2-methyl-4-(trifluoromethyl)phenol (PubChem CID 134165364) has the molecular formula C19H12F12O2 and a molecular weight of 500.28 g/mol. Its IUPAC name is 5-[1,1,1,3,3,3-hexafluoro-2-[5-hydroxy-4-methyl-2-(trifluoromethyl)phenyl]propan-2-yl]-2-methyl-4-(trifluoromethyl)phenol.

Molecular Properties

Compound Name5-[1,1,1,3,3,3-hexafluoro-2-[5-hydroxy-4-methyl-2-(trifluoromethyl)phenyl]propan-2-yl]-2-methyl-4-(trifluoromethyl)phenol
PubChem CID134165364
Molecular FormulaC19H12F12O2
Molecular Weight500.28 g/mol
Exact Mass500.06
IUPAC Name5-[1,1,1,3,3,3-hexafluoro-2-[5-hydroxy-4-methyl-2-(trifluoromethyl)phenyl]propan-2-yl]-2-methyl-4-(trifluoromethyl)phenol
SMILESCc1cc(C(F)(F)F)c(C(c2cc(O)c(C)cc2C(F)(F)F)(C(F)(F)F)C(F)(F)F)cc1O
InChIInChI=1S/C19H12F12O2/c1-7-3-11(16(20,21)22)9(5-13(7)32)15(18(26,27)28,19(29,30)31)10-6-14(33)8(2)4-12(10)17(23,24)25/h3-6,32-33H,1-2H3
InChIKeyKBKPJVDLYXXNSN-UHFFFAOYSA-N
XLogP7.16
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.28
LogP ≤ 57.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-[1,1,1,3,3,3-hexafluoro-2-[5-hydroxy-4-methyl-2-(trifluoromethyl)phenyl]propan-2-yl]-2-methyl-4-(trifluoromethyl)phenol?
The IUPAC name of 5-[1,1,1,3,3,3-hexafluoro-2-[5-hydroxy-4-methyl-2-(trifluoromethyl)phenyl]propan-2-yl]-2-methyl-4-(trifluoromethyl)phenol (CID 134165364) is 5-[1,1,1,3,3,3-hexafluoro-2-[5-hydroxy-4-methyl-2-(trifluoromethyl)phenyl]propan-2-yl]-2-methyl-4-(trifluoromethyl)phenol.
What is the SMILES notation for 5-[1,1,1,3,3,3-hexafluoro-2-[5-hydroxy-4-methyl-2-(trifluoromethyl)phenyl]propan-2-yl]-2-methyl-4-(trifluoromethyl)phenol?
The canonical SMILES for 5-[1,1,1,3,3,3-hexafluoro-2-[5-hydroxy-4-methyl-2-(trifluoromethyl)phenyl]propan-2-yl]-2-methyl-4-(trifluoromethyl)phenol is Cc1cc(C(F)(F)F)c(C(c2cc(O)c(C)cc2C(F)(F)F)(C(F)(F)F)C(F)(F)F)cc1O.
What is the InChIKey of 5-[1,1,1,3,3,3-hexafluoro-2-[5-hydroxy-4-methyl-2-(trifluoromethyl)phenyl]propan-2-yl]-2-methyl-4-(trifluoromethyl)phenol?
The InChIKey is KBKPJVDLYXXNSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12F12O2/c1-7-3-11(16(20,21)22)9(5-13(7)32)15(18(26,27)28,19(29,30)31)10-6-14(33)8(2)4-12(10)17(23,24)25/h3-6,32-33H,1-2H3.
What are the key properties of 5-[1,1,1,3,3,3-hexafluoro-2-[5-hydroxy-4-methyl-2-(trifluoromethyl)phenyl]propan-2-yl]-2-methyl-4-(trifluoromethyl)phenol?
5-[1,1,1,3,3,3-hexafluoro-2-[5-hydroxy-4-methyl-2-(trifluoromethyl)phenyl]propan-2-yl]-2-methyl-4-(trifluoromethyl)phenol has a molecular weight of 500.28 g/mol, XLogP of 7.16, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1,1,1,3,3,3-hexafluoro-2-[5-hydroxy-4-methyl-2-(trifluoromethyl)phenyl]propan-2-yl]-2-methyl-4-(trifluoromethyl)phenol is sourced from PubChem (CID 134165364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).