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

C13H17F3N2 — CID 118967315

IUPAC(2S,4R)-7-tert-butyl-5,5-difluoro-9-(1-fluoroethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene
SMILESCC(F)c1nn(C(C)(C)C)c2c1[C@H]1C[C@H]1C2(F)F
InChIInChI=1S/C13H17F3N2/c1-6(14)10-9-7-5-8(7)13(15,16)11(9)18(17-10)12(2,3)4/h6-8H,5H2,1-4H3/t6?,7-,8+/m0/s1
InChIKeyJYTZQCOIXBAFIU-ZHFSPANRSA-N
MW258.29 g/mol
LogP3.88
Rot. Bonds1

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

(2S,4R)-7-tert-butyl-5,5-difluoro-9-(1-fluoroethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene (PubChem CID 118967315) has the molecular formula C13H17F3N2 and a molecular weight of 258.29 g/mol. Its IUPAC name is (2S,4R)-7-tert-butyl-5,5-difluoro-9-(1-fluoroethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene.

Molecular Properties

Compound Name(2S,4R)-7-tert-butyl-5,5-difluoro-9-(1-fluoroethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene
PubChem CID118967315
Molecular FormulaC13H17F3N2
Molecular Weight258.29 g/mol
Exact Mass258.13
IUPAC Name(2S,4R)-7-tert-butyl-5,5-difluoro-9-(1-fluoroethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene
SMILESCC(F)c1nn(C(C)(C)C)c2c1[C@H]1C[C@H]1C2(F)F
InChIInChI=1S/C13H17F3N2/c1-6(14)10-9-7-5-8(7)13(15,16)11(9)18(17-10)12(2,3)4/h6-8H,5H2,1-4H3/t6?,7-,8+/m0/s1
InChIKeyJYTZQCOIXBAFIU-ZHFSPANRSA-N
XLogP3.88
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.29
LogP ≤ 53.88
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
1,10,10-Trimethyl-3-propan-2-yl-5-(trifluoromethyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene
CID 71204395
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
7,10,10-Trimethyl-3-propan-2-yl-5-(trifluoromethyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene
CID 90162052
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

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-7-tert-butyl-5,5-difluoro-9-(1-fluoroethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene?
The IUPAC name of (2S,4R)-7-tert-butyl-5,5-difluoro-9-(1-fluoroethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene (CID 118967315) is (2S,4R)-7-tert-butyl-5,5-difluoro-9-(1-fluoroethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene.
What is the SMILES notation for (2S,4R)-7-tert-butyl-5,5-difluoro-9-(1-fluoroethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene?
The canonical SMILES for (2S,4R)-7-tert-butyl-5,5-difluoro-9-(1-fluoroethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene is CC(F)c1nn(C(C)(C)C)c2c1[C@H]1C[C@H]1C2(F)F.
What is the InChIKey of (2S,4R)-7-tert-butyl-5,5-difluoro-9-(1-fluoroethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene?
The InChIKey is JYTZQCOIXBAFIU-ZHFSPANRSA-N. The full InChI is InChI=1S/C13H17F3N2/c1-6(14)10-9-7-5-8(7)13(15,16)11(9)18(17-10)12(2,3)4/h6-8H,5H2,1-4H3/t6?,7-,8+/m0/s1.
What are the key properties of (2S,4R)-7-tert-butyl-5,5-difluoro-9-(1-fluoroethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene?
(2S,4R)-7-tert-butyl-5,5-difluoro-9-(1-fluoroethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene has a molecular weight of 258.29 g/mol, XLogP of 3.88, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-7-tert-butyl-5,5-difluoro-9-(1-fluoroethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene is sourced from PubChem (CID 118967315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).