2-methyl-4-[5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]phenol

C18H20F6O2 — CID 87173650

IUPAC2-methyl-4-[5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]phenol
SMILESCc1cc(C2CC3CC2CC3CC(O)(C(F)(F)F)C(F)(F)F)ccc1O
InChIInChI=1S/C18H20F6O2/c1-9-4-10(2-3-15(9)25)14-7-11-5-12(14)6-13(11)8-16(26,17(19,20)21)18(22,23)24/h2-4,11-14,25-26H,5-8H2,1H3
InChIKeyLCZAIAHJADBCHN-UHFFFAOYSA-N
MW382.34 g/mol
LogP5.08
Rot. Bonds3

About 2-methyl-4-[5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]phenol

2-methyl-4-[5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]phenol (PubChem CID 87173650) has the molecular formula C18H20F6O2 and a molecular weight of 382.34 g/mol. Its IUPAC name is 2-methyl-4-[5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]phenol.

Molecular Properties

Compound Name2-methyl-4-[5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]phenol
PubChem CID87173650
Molecular FormulaC18H20F6O2
Molecular Weight382.34 g/mol
Exact Mass382.14
IUPAC Name2-methyl-4-[5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]phenol
SMILESCc1cc(C2CC3CC2CC3CC(O)(C(F)(F)F)C(F)(F)F)ccc1O
InChIInChI=1S/C18H20F6O2/c1-9-4-10(2-3-15(9)25)14-7-11-5-12(14)6-13(11)8-16(26,17(19,20)21)18(22,23)24/h2-4,11-14,25-26H,5-8H2,1H3
InChIKeyLCZAIAHJADBCHN-UHFFFAOYSA-N
XLogP5.08
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.34
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]phenol?
The IUPAC name of 2-methyl-4-[5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]phenol (CID 87173650) is 2-methyl-4-[5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]phenol.
What is the SMILES notation for 2-methyl-4-[5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]phenol?
The canonical SMILES for 2-methyl-4-[5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]phenol is Cc1cc(C2CC3CC2CC3CC(O)(C(F)(F)F)C(F)(F)F)ccc1O.
What is the InChIKey of 2-methyl-4-[5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]phenol?
The InChIKey is LCZAIAHJADBCHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F6O2/c1-9-4-10(2-3-15(9)25)14-7-11-5-12(14)6-13(11)8-16(26,17(19,20)21)18(22,23)24/h2-4,11-14,25-26H,5-8H2,1H3.
What are the key properties of 2-methyl-4-[5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]phenol?
2-methyl-4-[5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]phenol has a molecular weight of 382.34 g/mol, XLogP of 5.08, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]phenol is sourced from PubChem (CID 87173650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).