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

C9H11F2N3 — CID 121291965

IUPAC(2S,4R)-7-ethyl-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-9-amine
SMILESCCn1nc(N)c2c1C(F)(F)[C@@H]1C[C@H]21
InChIInChI=1S/C9H11F2N3/c1-2-14-7-6(8(12)13-14)4-3-5(4)9(7,10)11/h4-5H,2-3H2,1H3,(H2,12,13)/t4-,5+/m0/s1
InChIKeyODNJQBGCVRXARP-CRCLSJGQSA-N
MW199.20 g/mol
LogP1.69
Rot. Bonds1

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

(2S,4R)-7-ethyl-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-9-amine (PubChem CID 121291965) has the molecular formula C9H11F2N3 and a molecular weight of 199.20 g/mol. Its IUPAC name is (2S,4R)-7-ethyl-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-9-amine.

Molecular Properties

Compound Name(2S,4R)-7-ethyl-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-9-amine
PubChem CID121291965
Molecular FormulaC9H11F2N3
Molecular Weight199.20 g/mol
Exact Mass199.09
IUPAC Name(2S,4R)-7-ethyl-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-9-amine
SMILESCCn1nc(N)c2c1C(F)(F)[C@@H]1C[C@H]21
InChIInChI=1S/C9H11F2N3/c1-2-14-7-6(8(12)13-14)4-3-5(4)9(7,10)11/h4-5H,2-3H2,1H3,(H2,12,13)/t4-,5+/m0/s1
InChIKeyODNJQBGCVRXARP-CRCLSJGQSA-N
XLogP1.69
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.20
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-7-ethyl-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-9-amine?
The IUPAC name of (2S,4R)-7-ethyl-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-9-amine (CID 121291965) is (2S,4R)-7-ethyl-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-9-amine.
What is the SMILES notation for (2S,4R)-7-ethyl-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-9-amine?
The canonical SMILES for (2S,4R)-7-ethyl-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-9-amine is CCn1nc(N)c2c1C(F)(F)[C@@H]1C[C@H]21.
What is the InChIKey of (2S,4R)-7-ethyl-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-9-amine?
The InChIKey is ODNJQBGCVRXARP-CRCLSJGQSA-N. The full InChI is InChI=1S/C9H11F2N3/c1-2-14-7-6(8(12)13-14)4-3-5(4)9(7,10)11/h4-5H,2-3H2,1H3,(H2,12,13)/t4-,5+/m0/s1.
What are the key properties of (2S,4R)-7-ethyl-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-9-amine?
(2S,4R)-7-ethyl-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-9-amine has a molecular weight of 199.20 g/mol, XLogP of 1.69, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-7-ethyl-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-9-amine is sourced from PubChem (CID 121291965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).