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

C12H14F4N2 — CID 118967297

IUPAC(2S)-7-tert-butyl-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene
SMILESCC(C)(C)n1nc(C(F)F)c2c1C(F)(F)C1C[C@H]21
InChIInChI=1S/C12H14F4N2/c1-11(2,3)18-9-7(8(17-18)10(13)14)5-4-6(5)12(9,15)16/h5-6,10H,4H2,1-3H3/t5-,6?/m0/s1
InChIKeyIQUYAQMEWWQLFY-ZBHICJROSA-N
MW262.25 g/mol
LogP3.78
Rot. Bonds1

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

(2S)-7-tert-butyl-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene (PubChem CID 118967297) has the molecular formula C12H14F4N2 and a molecular weight of 262.25 g/mol. Its IUPAC name is (2S)-7-tert-butyl-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene.

Molecular Properties

Compound Name(2S)-7-tert-butyl-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene
PubChem CID118967297
Molecular FormulaC12H14F4N2
Molecular Weight262.25 g/mol
Exact Mass262.11
IUPAC Name(2S)-7-tert-butyl-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene
SMILESCC(C)(C)n1nc(C(F)F)c2c1C(F)(F)C1C[C@H]21
InChIInChI=1S/C12H14F4N2/c1-11(2,3)18-9-7(8(17-18)10(13)14)5-4-6(5)12(9,15)16/h5-6,10H,4H2,1-3H3/t5-,6?/m0/s1
InChIKeyIQUYAQMEWWQLFY-ZBHICJROSA-N
XLogP3.78
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.25
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-7-tert-butyl-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene?
The IUPAC name of (2S)-7-tert-butyl-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene (CID 118967297) is (2S)-7-tert-butyl-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene.
What is the SMILES notation for (2S)-7-tert-butyl-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene?
The canonical SMILES for (2S)-7-tert-butyl-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene is CC(C)(C)n1nc(C(F)F)c2c1C(F)(F)C1C[C@H]21.
What is the InChIKey of (2S)-7-tert-butyl-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene?
The InChIKey is IQUYAQMEWWQLFY-ZBHICJROSA-N. The full InChI is InChI=1S/C12H14F4N2/c1-11(2,3)18-9-7(8(17-18)10(13)14)5-4-6(5)12(9,15)16/h5-6,10H,4H2,1-3H3/t5-,6?/m0/s1.
What are the key properties of (2S)-7-tert-butyl-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene?
(2S)-7-tert-butyl-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene has a molecular weight of 262.25 g/mol, XLogP of 3.78, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-7-tert-butyl-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene is sourced from PubChem (CID 118967297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).