7-propan-2-yl-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-5-ol

C11H13F3N2O — CID 90162771

IUPAC7-propan-2-yl-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-5-ol
SMILESCC(C)n1nc(C(F)(F)F)c2c1C(O)C1CC21
InChIInChI=1S/C11H13F3N2O/c1-4(2)16-8-7(5-3-6(5)9(8)17)10(15-16)11(12,13)14/h4-6,9,17H,3H2,1-2H3
InChIKeyJCWVLBRGFMXHNL-UHFFFAOYSA-N
MW246.23 g/mol
LogP2.63
Rot. Bonds1

About 7-propan-2-yl-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-5-ol

7-propan-2-yl-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-5-ol (PubChem CID 90162771) has the molecular formula C11H13F3N2O and a molecular weight of 246.23 g/mol. Its IUPAC name is 7-propan-2-yl-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-5-ol.

Molecular Properties

Compound Name7-propan-2-yl-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-5-ol
PubChem CID90162771
Molecular FormulaC11H13F3N2O
Molecular Weight246.23 g/mol
Exact Mass246.10
IUPAC Name7-propan-2-yl-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-5-ol
SMILESCC(C)n1nc(C(F)(F)F)c2c1C(O)C1CC21
InChIInChI=1S/C11H13F3N2O/c1-4(2)16-8-7(5-3-6(5)9(8)17)10(15-16)11(12,13)14/h4-6,9,17H,3H2,1-2H3
InChIKeyJCWVLBRGFMXHNL-UHFFFAOYSA-N
XLogP2.63
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.23
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-propan-2-yl-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-5-ol?
The IUPAC name of 7-propan-2-yl-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-5-ol (CID 90162771) is 7-propan-2-yl-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-5-ol.
What is the SMILES notation for 7-propan-2-yl-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-5-ol?
The canonical SMILES for 7-propan-2-yl-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-5-ol is CC(C)n1nc(C(F)(F)F)c2c1C(O)C1CC21.
What is the InChIKey of 7-propan-2-yl-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-5-ol?
The InChIKey is JCWVLBRGFMXHNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3N2O/c1-4(2)16-8-7(5-3-6(5)9(8)17)10(15-16)11(12,13)14/h4-6,9,17H,3H2,1-2H3.
What are the key properties of 7-propan-2-yl-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-5-ol?
7-propan-2-yl-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-5-ol has a molecular weight of 246.23 g/mol, XLogP of 2.63, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-propan-2-yl-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-5-ol is sourced from PubChem (CID 90162771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).