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

C11H14F2N2O — CID 90162781

IUPAC9-(difluoromethyl)-8-propan-2-yl-7,8-diazatricyclo[4.3.0.02,4]nona-1(9),6-dien-5-ol
SMILESCC(C)n1nc2c(c1C(F)F)C1CC1C2O
InChIInChI=1S/C11H14F2N2O/c1-4(2)15-9(11(12)13)7-5-3-6(5)10(16)8(7)14-15/h4-6,10-11,16H,3H2,1-2H3
InChIKeyMGDNBJCVFISQGB-UHFFFAOYSA-N
MW228.24 g/mol
LogP2.55
Rot. Bonds2

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

9-(difluoromethyl)-8-propan-2-yl-7,8-diazatricyclo[4.3.0.02,4]nona-1(9),6-dien-5-ol (PubChem CID 90162781) has the molecular formula C11H14F2N2O and a molecular weight of 228.24 g/mol. Its IUPAC name is 9-(difluoromethyl)-8-propan-2-yl-7,8-diazatricyclo[4.3.0.02,4]nona-1(9),6-dien-5-ol.

Molecular Properties

Compound Name9-(difluoromethyl)-8-propan-2-yl-7,8-diazatricyclo[4.3.0.02,4]nona-1(9),6-dien-5-ol
PubChem CID90162781
Molecular FormulaC11H14F2N2O
Molecular Weight228.24 g/mol
Exact Mass228.11
IUPAC Name9-(difluoromethyl)-8-propan-2-yl-7,8-diazatricyclo[4.3.0.02,4]nona-1(9),6-dien-5-ol
SMILESCC(C)n1nc2c(c1C(F)F)C1CC1C2O
InChIInChI=1S/C11H14F2N2O/c1-4(2)15-9(11(12)13)7-5-3-6(5)10(16)8(7)14-15/h4-6,10-11,16H,3H2,1-2H3
InChIKeyMGDNBJCVFISQGB-UHFFFAOYSA-N
XLogP2.55
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.24
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 9-(difluoromethyl)-8-propan-2-yl-7,8-diazatricyclo[4.3.0.02,4]nona-1(9),6-dien-5-ol?
The IUPAC name of 9-(difluoromethyl)-8-propan-2-yl-7,8-diazatricyclo[4.3.0.02,4]nona-1(9),6-dien-5-ol (CID 90162781) is 9-(difluoromethyl)-8-propan-2-yl-7,8-diazatricyclo[4.3.0.02,4]nona-1(9),6-dien-5-ol.
What is the SMILES notation for 9-(difluoromethyl)-8-propan-2-yl-7,8-diazatricyclo[4.3.0.02,4]nona-1(9),6-dien-5-ol?
The canonical SMILES for 9-(difluoromethyl)-8-propan-2-yl-7,8-diazatricyclo[4.3.0.02,4]nona-1(9),6-dien-5-ol is CC(C)n1nc2c(c1C(F)F)C1CC1C2O.
What is the InChIKey of 9-(difluoromethyl)-8-propan-2-yl-7,8-diazatricyclo[4.3.0.02,4]nona-1(9),6-dien-5-ol?
The InChIKey is MGDNBJCVFISQGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F2N2O/c1-4(2)15-9(11(12)13)7-5-3-6(5)10(16)8(7)14-15/h4-6,10-11,16H,3H2,1-2H3.
What are the key properties of 9-(difluoromethyl)-8-propan-2-yl-7,8-diazatricyclo[4.3.0.02,4]nona-1(9),6-dien-5-ol?
9-(difluoromethyl)-8-propan-2-yl-7,8-diazatricyclo[4.3.0.02,4]nona-1(9),6-dien-5-ol has a molecular weight of 228.24 g/mol, XLogP of 2.55, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(difluoromethyl)-8-propan-2-yl-7,8-diazatricyclo[4.3.0.02,4]nona-1(9),6-dien-5-ol is sourced from PubChem (CID 90162781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).