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

C11H12F4N2 — CID 90162212

IUPAC2-fluoro-7-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)c2c1CC1CC21F
InChIInChI=1S/C11H12F4N2/c1-5(2)17-7-3-6-4-10(6,12)8(7)9(16-17)11(13,14)15/h5-6H,3-4H2,1-2H3
InChIKeyGGYPCFQUNWQDMR-UHFFFAOYSA-N
MW248.22 g/mol
LogP3.22
Rot. Bonds1

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

2-fluoro-7-propan-2-yl-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene (PubChem CID 90162212) has the molecular formula C11H12F4N2 and a molecular weight of 248.22 g/mol. Its IUPAC name is 2-fluoro-7-propan-2-yl-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene.

Molecular Properties

Compound Name2-fluoro-7-propan-2-yl-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene
PubChem CID90162212
Molecular FormulaC11H12F4N2
Molecular Weight248.22 g/mol
Exact Mass248.09
IUPAC Name2-fluoro-7-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)c2c1CC1CC21F
InChIInChI=1S/C11H12F4N2/c1-5(2)17-7-3-6-4-10(6,12)8(7)9(16-17)11(13,14)15/h5-6H,3-4H2,1-2H3
InChIKeyGGYPCFQUNWQDMR-UHFFFAOYSA-N
XLogP3.22
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.22
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-7-propan-2-yl-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene?
The IUPAC name of 2-fluoro-7-propan-2-yl-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene (CID 90162212) is 2-fluoro-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 2-fluoro-7-propan-2-yl-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene?
The canonical SMILES for 2-fluoro-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)c2c1CC1CC21F.
What is the InChIKey of 2-fluoro-7-propan-2-yl-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene?
The InChIKey is GGYPCFQUNWQDMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F4N2/c1-5(2)17-7-3-6-4-10(6,12)8(7)9(16-17)11(13,14)15/h5-6H,3-4H2,1-2H3.
What are the key properties of 2-fluoro-7-propan-2-yl-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene?
2-fluoro-7-propan-2-yl-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene has a molecular weight of 248.22 g/mol, XLogP of 3.22, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-7-propan-2-yl-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene is sourced from PubChem (CID 90162212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).