(2S)-7-tert-butyl-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene

C12H13F5N2 — CID 118967295

IUPAC(2S)-7-tert-butyl-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene
SMILESCC(C)(C)n1nc(C(F)(F)F)c2c1C(F)(F)C1C[C@H]21
InChIInChI=1S/C12H13F5N2/c1-10(2,3)19-9-7(8(18-19)12(15,16)17)5-4-6(5)11(9,13)14/h5-6H,4H2,1-3H3/t5-,6?/m0/s1
InChIKeyIWAUSRABTYIHBK-ZBHICJROSA-N
MW280.24 g/mol
LogP3.87
Rot. Bonds

About (2S)-7-tert-butyl-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene

(2S)-7-tert-butyl-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene (PubChem CID 118967295) has the molecular formula C12H13F5N2 and a molecular weight of 280.24 g/mol. Its IUPAC name is (2S)-7-tert-butyl-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene.

Molecular Properties

Compound Name(2S)-7-tert-butyl-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene
PubChem CID118967295
Molecular FormulaC12H13F5N2
Molecular Weight280.24 g/mol
Exact Mass280.10
IUPAC Name(2S)-7-tert-butyl-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene
SMILESCC(C)(C)n1nc(C(F)(F)F)c2c1C(F)(F)C1C[C@H]21
InChIInChI=1S/C12H13F5N2/c1-10(2,3)19-9-7(8(18-19)12(15,16)17)5-4-6(5)11(9,13)14/h5-6H,4H2,1-3H3/t5-,6?/m0/s1
InChIKeyIWAUSRABTYIHBK-ZBHICJROSA-N
XLogP3.87
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.24
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

5,5-Difluoro-8-propan-2-yl-7-(trifluoromethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(9),6-diene
CID 71204296
3,3-Difluoro-7-propan-2-yl-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene
CID 71204349
9-(Difluoromethyl)-5,5-difluoro-7-propan-2-yl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene
CID 71204373
5,5-Difluoro-7-propan-2-yl-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene
CID 71204374
5-(Difluoromethyl)-3-propan-2-yl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene
CID 90162044
9-(Difluoromethyl)-5-fluoro-5-methyl-7-propan-2-yl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene
CID 90162046
7-Propan-2-yl-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene
CID 90162055
7-(1-Fluoroethyl)-9-propan-2-yl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene
CID 90162074
7-(Difluoromethyl)-8-propan-2-yl-8,9-diazatricyclo[4.3.0.02,4]nona-1(9),6-diene
CID 90162076
7-(1,1-Difluoroethyl)-9-propan-2-yl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene
CID 90162081
5,5-Difluoro-9-(1-fluoroethyl)-7-propan-2-yl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene
CID 90162082
3-Fluoro-3-methyl-7-propan-2-yl-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene
CID 90162094

Frequently Asked Questions

What is the IUPAC name of (2S)-7-tert-butyl-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene?
The IUPAC name of (2S)-7-tert-butyl-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene (CID 118967295) is (2S)-7-tert-butyl-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene.
What is the SMILES notation for (2S)-7-tert-butyl-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene?
The canonical SMILES for (2S)-7-tert-butyl-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene is CC(C)(C)n1nc(C(F)(F)F)c2c1C(F)(F)C1C[C@H]21.
What is the InChIKey of (2S)-7-tert-butyl-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene?
The InChIKey is IWAUSRABTYIHBK-ZBHICJROSA-N. The full InChI is InChI=1S/C12H13F5N2/c1-10(2,3)19-9-7(8(18-19)12(15,16)17)5-4-6(5)11(9,13)14/h5-6H,4H2,1-3H3/t5-,6?/m0/s1.
What are the key properties of (2S)-7-tert-butyl-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene?
(2S)-7-tert-butyl-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene has a molecular weight of 280.24 g/mol, XLogP of 3.87, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-7-tert-butyl-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene is sourced from PubChem (CID 118967295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).