(2S,4R)-7-tert-butyl-5,5-difluoro-N,N-dimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-9-amine

C13H19F2N3 — CID 118967305

IUPAC(2S,4R)-7-tert-butyl-5,5-difluoro-N,N-dimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-9-amine
SMILESCN(C)c1nn(C(C)(C)C)c2c1[C@H]1C[C@H]1C2(F)F
InChIInChI=1S/C13H19F2N3/c1-12(2,3)18-10-9(11(16-18)17(4)5)7-6-8(7)13(10,14)15/h7-8H,6H2,1-5H3/t7-,8+/m0/s1
InChIKeyOOZCTDJLJHMXAC-JGVFFNPUSA-N
MW255.31 g/mol
LogP2.91
Rot. Bonds1

About (2S,4R)-7-tert-butyl-5,5-difluoro-N,N-dimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-9-amine

(2S,4R)-7-tert-butyl-5,5-difluoro-N,N-dimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-9-amine (PubChem CID 118967305) has the molecular formula C13H19F2N3 and a molecular weight of 255.31 g/mol. Its IUPAC name is (2S,4R)-7-tert-butyl-5,5-difluoro-N,N-dimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-9-amine.

Molecular Properties

Compound Name(2S,4R)-7-tert-butyl-5,5-difluoro-N,N-dimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-9-amine
PubChem CID118967305
Molecular FormulaC13H19F2N3
Molecular Weight255.31 g/mol
Exact Mass255.15
IUPAC Name(2S,4R)-7-tert-butyl-5,5-difluoro-N,N-dimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-9-amine
SMILESCN(C)c1nn(C(C)(C)C)c2c1[C@H]1C[C@H]1C2(F)F
InChIInChI=1S/C13H19F2N3/c1-12(2,3)18-10-9(11(16-18)17(4)5)7-6-8(7)13(10,14)15/h7-8H,6H2,1-5H3/t7-,8+/m0/s1
InChIKeyOOZCTDJLJHMXAC-JGVFFNPUSA-N
XLogP2.91
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.31
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (2S,4R)-7-tert-butyl-5,5-difluoro-N,N-dimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-9-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-7-tert-butyl-5,5-difluoro-N,N-dimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-9-amine?
The IUPAC name of (2S,4R)-7-tert-butyl-5,5-difluoro-N,N-dimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-9-amine (CID 118967305) is (2S,4R)-7-tert-butyl-5,5-difluoro-N,N-dimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-9-amine.
What is the SMILES notation for (2S,4R)-7-tert-butyl-5,5-difluoro-N,N-dimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-9-amine?
The canonical SMILES for (2S,4R)-7-tert-butyl-5,5-difluoro-N,N-dimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-9-amine is CN(C)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-N,N-dimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-9-amine?
The InChIKey is OOZCTDJLJHMXAC-JGVFFNPUSA-N. The full InChI is InChI=1S/C13H19F2N3/c1-12(2,3)18-10-9(11(16-18)17(4)5)7-6-8(7)13(10,14)15/h7-8H,6H2,1-5H3/t7-,8+/m0/s1.
What are the key properties of (2S,4R)-7-tert-butyl-5,5-difluoro-N,N-dimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-9-amine?
(2S,4R)-7-tert-butyl-5,5-difluoro-N,N-dimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-9-amine has a molecular weight of 255.31 g/mol, XLogP of 2.91, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-7-tert-butyl-5,5-difluoro-N,N-dimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-9-amine is sourced from PubChem (CID 118967305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).