4-[3,5-bis(trifluoromethyl)phenyl]-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol

C20H17F6NO2 — CID 90786958

IUPAC4-[3,5-bis(trifluoromethyl)phenyl]-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol
SMILESCC(C)=C1C2CCC1c1c2c(O)n(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1O
InChIInChI=1S/C20H17F6NO2/c1-8(2)14-12-3-4-13(14)16-15(12)17(28)27(18(16)29)11-6-9(19(21,22)23)5-10(7-11)20(24,25)26/h5-7,12-13,28-29H,3-4H2,1-2H3
InChIKeyZZXIQHZVLVVKNE-UHFFFAOYSA-N
MW417.35 g/mol
LogP6.24
Rot. Bonds1

About 4-[3,5-bis(trifluoromethyl)phenyl]-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol

4-[3,5-bis(trifluoromethyl)phenyl]-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol (PubChem CID 90786958) has the molecular formula C20H17F6NO2 and a molecular weight of 417.35 g/mol. Its IUPAC name is 4-[3,5-bis(trifluoromethyl)phenyl]-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol.

Molecular Properties

Compound Name4-[3,5-bis(trifluoromethyl)phenyl]-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol
PubChem CID90786958
Molecular FormulaC20H17F6NO2
Molecular Weight417.35 g/mol
Exact Mass417.12
IUPAC Name4-[3,5-bis(trifluoromethyl)phenyl]-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol
SMILESCC(C)=C1C2CCC1c1c2c(O)n(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1O
InChIInChI=1S/C20H17F6NO2/c1-8(2)14-12-3-4-13(14)16-15(12)17(28)27(18(16)29)11-6-9(19(21,22)23)5-10(7-11)20(24,25)26/h5-7,12-13,28-29H,3-4H2,1-2H3
InChIKeyZZXIQHZVLVVKNE-UHFFFAOYSA-N
XLogP6.24
TPSA45.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.35
LogP ≤ 56.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3,5-bis(trifluoromethyl)phenyl]-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol?
The IUPAC name of 4-[3,5-bis(trifluoromethyl)phenyl]-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol (CID 90786958) is 4-[3,5-bis(trifluoromethyl)phenyl]-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol.
What is the SMILES notation for 4-[3,5-bis(trifluoromethyl)phenyl]-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol?
The canonical SMILES for 4-[3,5-bis(trifluoromethyl)phenyl]-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol is CC(C)=C1C2CCC1c1c2c(O)n(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1O.
What is the InChIKey of 4-[3,5-bis(trifluoromethyl)phenyl]-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol?
The InChIKey is ZZXIQHZVLVVKNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F6NO2/c1-8(2)14-12-3-4-13(14)16-15(12)17(28)27(18(16)29)11-6-9(19(21,22)23)5-10(7-11)20(24,25)26/h5-7,12-13,28-29H,3-4H2,1-2H3.
What are the key properties of 4-[3,5-bis(trifluoromethyl)phenyl]-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol?
4-[3,5-bis(trifluoromethyl)phenyl]-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol has a molecular weight of 417.35 g/mol, XLogP of 6.24, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3,5-bis(trifluoromethyl)phenyl]-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol is sourced from PubChem (CID 90786958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).