9-[3,5-bis(trifluoromethyl)phenyl]-9-(trifluoromethyl)xanthene-2,7-diol

C22H11F9O3 — CID 71681967

IUPAC9-[3,5-bis(trifluoromethyl)phenyl]-9-(trifluoromethyl)xanthene-2,7-diol
SMILESOc1ccc2c(c1)C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)(C(F)(F)F)c1cc(O)ccc1O2
InChIInChI=1S/C22H11F9O3/c23-20(24,25)11-5-10(6-12(7-11)21(26,27)28)19(22(29,30)31)15-8-13(32)1-3-17(15)34-18-4-2-14(33)9-16(18)19/h1-9,32-33H
InChIKeyOVZBUQNGKSCEBE-UHFFFAOYSA-N
MW494.31 g/mol
LogP7.14
Rot. Bonds1

About 9-[3,5-bis(trifluoromethyl)phenyl]-9-(trifluoromethyl)xanthene-2,7-diol

9-[3,5-bis(trifluoromethyl)phenyl]-9-(trifluoromethyl)xanthene-2,7-diol (PubChem CID 71681967) has the molecular formula C22H11F9O3 and a molecular weight of 494.31 g/mol. Its IUPAC name is 9-[3,5-bis(trifluoromethyl)phenyl]-9-(trifluoromethyl)xanthene-2,7-diol.

Molecular Properties

Compound Name9-[3,5-bis(trifluoromethyl)phenyl]-9-(trifluoromethyl)xanthene-2,7-diol
PubChem CID71681967
Molecular FormulaC22H11F9O3
Molecular Weight494.31 g/mol
Exact Mass494.06
IUPAC Name9-[3,5-bis(trifluoromethyl)phenyl]-9-(trifluoromethyl)xanthene-2,7-diol
SMILESOc1ccc2c(c1)C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)(C(F)(F)F)c1cc(O)ccc1O2
InChIInChI=1S/C22H11F9O3/c23-20(24,25)11-5-10(6-12(7-11)21(26,27)28)19(22(29,30)31)15-8-13(32)1-3-17(15)34-18-4-2-14(33)9-16(18)19/h1-9,32-33H
InChIKeyOVZBUQNGKSCEBE-UHFFFAOYSA-N
XLogP7.14
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.31
LogP ≤ 57.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 9-[3,5-bis(trifluoromethyl)phenyl]-9-(trifluoromethyl)xanthene-2,7-diol?
The IUPAC name of 9-[3,5-bis(trifluoromethyl)phenyl]-9-(trifluoromethyl)xanthene-2,7-diol (CID 71681967) is 9-[3,5-bis(trifluoromethyl)phenyl]-9-(trifluoromethyl)xanthene-2,7-diol.
What is the SMILES notation for 9-[3,5-bis(trifluoromethyl)phenyl]-9-(trifluoromethyl)xanthene-2,7-diol?
The canonical SMILES for 9-[3,5-bis(trifluoromethyl)phenyl]-9-(trifluoromethyl)xanthene-2,7-diol is Oc1ccc2c(c1)C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)(C(F)(F)F)c1cc(O)ccc1O2.
What is the InChIKey of 9-[3,5-bis(trifluoromethyl)phenyl]-9-(trifluoromethyl)xanthene-2,7-diol?
The InChIKey is OVZBUQNGKSCEBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H11F9O3/c23-20(24,25)11-5-10(6-12(7-11)21(26,27)28)19(22(29,30)31)15-8-13(32)1-3-17(15)34-18-4-2-14(33)9-16(18)19/h1-9,32-33H.
What are the key properties of 9-[3,5-bis(trifluoromethyl)phenyl]-9-(trifluoromethyl)xanthene-2,7-diol?
9-[3,5-bis(trifluoromethyl)phenyl]-9-(trifluoromethyl)xanthene-2,7-diol has a molecular weight of 494.31 g/mol, XLogP of 7.14, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[3,5-bis(trifluoromethyl)phenyl]-9-(trifluoromethyl)xanthene-2,7-diol is sourced from PubChem (CID 71681967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).