4-fluoro-2-[5,5,5-trifluoro-4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-hydroxy-2-methylpentan-2-yl]phenol

C20H18F8O2 — CID 58959967

IUPAC4-fluoro-2-[5,5,5-trifluoro-4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-hydroxy-2-methylpentan-2-yl]phenol
SMILESCC(C)(CC(O)(Cc1cc(F)cc(C(F)(F)F)c1)C(F)(F)F)c1cc(F)ccc1O
InChIInChI=1S/C20H18F8O2/c1-17(2,15-8-13(21)3-4-16(15)29)10-18(30,20(26,27)28)9-11-5-12(19(23,24)25)7-14(22)6-11/h3-8,29-30H,9-10H2,1-2H3
InChIKeyPWKZXWLZCWFNNX-UHFFFAOYSA-N
MW442.35 g/mol
LogP5.89
Rot. Bonds5

About 4-fluoro-2-[5,5,5-trifluoro-4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-hydroxy-2-methylpentan-2-yl]phenol

4-fluoro-2-[5,5,5-trifluoro-4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-hydroxy-2-methylpentan-2-yl]phenol (PubChem CID 58959967) has the molecular formula C20H18F8O2 and a molecular weight of 442.35 g/mol. Its IUPAC name is 4-fluoro-2-[5,5,5-trifluoro-4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-hydroxy-2-methylpentan-2-yl]phenol.

Molecular Properties

Compound Name4-fluoro-2-[5,5,5-trifluoro-4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-hydroxy-2-methylpentan-2-yl]phenol
PubChem CID58959967
Molecular FormulaC20H18F8O2
Molecular Weight442.35 g/mol
Exact Mass442.12
IUPAC Name4-fluoro-2-[5,5,5-trifluoro-4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-hydroxy-2-methylpentan-2-yl]phenol
SMILESCC(C)(CC(O)(Cc1cc(F)cc(C(F)(F)F)c1)C(F)(F)F)c1cc(F)ccc1O
InChIInChI=1S/C20H18F8O2/c1-17(2,15-8-13(21)3-4-16(15)29)10-18(30,20(26,27)28)9-11-5-12(19(23,24)25)7-14(22)6-11/h3-8,29-30H,9-10H2,1-2H3
InChIKeyPWKZXWLZCWFNNX-UHFFFAOYSA-N
XLogP5.89
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.35
LogP ≤ 55.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-[5,5,5-trifluoro-4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-hydroxy-2-methylpentan-2-yl]phenol?
The IUPAC name of 4-fluoro-2-[5,5,5-trifluoro-4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-hydroxy-2-methylpentan-2-yl]phenol (CID 58959967) is 4-fluoro-2-[5,5,5-trifluoro-4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-hydroxy-2-methylpentan-2-yl]phenol.
What is the SMILES notation for 4-fluoro-2-[5,5,5-trifluoro-4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-hydroxy-2-methylpentan-2-yl]phenol?
The canonical SMILES for 4-fluoro-2-[5,5,5-trifluoro-4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-hydroxy-2-methylpentan-2-yl]phenol is CC(C)(CC(O)(Cc1cc(F)cc(C(F)(F)F)c1)C(F)(F)F)c1cc(F)ccc1O.
What is the InChIKey of 4-fluoro-2-[5,5,5-trifluoro-4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-hydroxy-2-methylpentan-2-yl]phenol?
The InChIKey is PWKZXWLZCWFNNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F8O2/c1-17(2,15-8-13(21)3-4-16(15)29)10-18(30,20(26,27)28)9-11-5-12(19(23,24)25)7-14(22)6-11/h3-8,29-30H,9-10H2,1-2H3.
What are the key properties of 4-fluoro-2-[5,5,5-trifluoro-4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-hydroxy-2-methylpentan-2-yl]phenol?
4-fluoro-2-[5,5,5-trifluoro-4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-hydroxy-2-methylpentan-2-yl]phenol has a molecular weight of 442.35 g/mol, XLogP of 5.89, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-[5,5,5-trifluoro-4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-hydroxy-2-methylpentan-2-yl]phenol is sourced from PubChem (CID 58959967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).