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

C11H13F3N2 — CID 90162055

IUPAC7-propan-2-yl-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene
SMILESCC(C)n1nc(C(F)(F)F)c2c1CC1CC21
InChIInChI=1S/C11H13F3N2/c1-5(2)16-8-4-6-3-7(6)9(8)10(15-16)11(12,13)14/h5-7H,3-4H2,1-2H3
InChIKeyXFKXLVXPEXQPPL-UHFFFAOYSA-N
MW230.23 g/mol
LogP3.14
Rot. Bonds1

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

7-propan-2-yl-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene (PubChem CID 90162055) has the molecular formula C11H13F3N2 and a molecular weight of 230.23 g/mol. Its IUPAC name is 7-propan-2-yl-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene.

Molecular Properties

Compound Name7-propan-2-yl-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene
PubChem CID90162055
Molecular FormulaC11H13F3N2
Molecular Weight230.23 g/mol
Exact Mass230.10
IUPAC Name7-propan-2-yl-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene
SMILESCC(C)n1nc(C(F)(F)F)c2c1CC1CC21
InChIInChI=1S/C11H13F3N2/c1-5(2)16-8-4-6-3-7(6)9(8)10(15-16)11(12,13)14/h5-7H,3-4H2,1-2H3
InChIKeyXFKXLVXPEXQPPL-UHFFFAOYSA-N
XLogP3.14
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.23
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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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-diene?
The IUPAC name of 7-propan-2-yl-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene (CID 90162055) is 7-propan-2-yl-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene.
What is the SMILES notation for 7-propan-2-yl-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene?
The canonical SMILES for 7-propan-2-yl-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene is CC(C)n1nc(C(F)(F)F)c2c1CC1CC21.
What is the InChIKey of 7-propan-2-yl-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene?
The InChIKey is XFKXLVXPEXQPPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3N2/c1-5(2)16-8-4-6-3-7(6)9(8)10(15-16)11(12,13)14/h5-7H,3-4H2,1-2H3.
What are the key properties of 7-propan-2-yl-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene?
7-propan-2-yl-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene has a molecular weight of 230.23 g/mol, XLogP of 3.14, 1 rotatable bonds, 0 hydrogen bond donors, and 2 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-diene is sourced from PubChem (CID 90162055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).