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

C11H15F2N3 — CID 118967307

IUPAC(2S,4R)-7-tert-butyl-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-9-amine
SMILESCC(C)(C)n1nc(N)c2c1C(F)(F)[C@@H]1C[C@H]21
InChIInChI=1S/C11H15F2N3/c1-10(2,3)16-8-7(9(14)15-16)5-4-6(5)11(8,12)13/h5-6H,4H2,1-3H3,(H2,14,15)/t5-,6+/m0/s1
InChIKeySBNRIKCCSXESAO-NTSWFWBYSA-N
MW227.26 g/mol
LogP2.43
Rot. Bonds

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

(2S,4R)-7-tert-butyl-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-9-amine (PubChem CID 118967307) has the molecular formula C11H15F2N3 and a molecular weight of 227.26 g/mol. Its IUPAC name is (2S,4R)-7-tert-butyl-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-tert-butyl-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-9-amine
PubChem CID118967307
Molecular FormulaC11H15F2N3
Molecular Weight227.26 g/mol
Exact Mass227.12
IUPAC Name(2S,4R)-7-tert-butyl-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-9-amine
SMILESCC(C)(C)n1nc(N)c2c1C(F)(F)[C@@H]1C[C@H]21
InChIInChI=1S/C11H15F2N3/c1-10(2,3)16-8-7(9(14)15-16)5-4-6(5)11(8,12)13/h5-6H,4H2,1-3H3,(H2,14,15)/t5-,6+/m0/s1
InChIKeySBNRIKCCSXESAO-NTSWFWBYSA-N
XLogP2.43
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.26
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

(2S)-5,5-difluoro-N,N-dimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-9-amine
CID 90385296
(2S,4R)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-9-amine
CID 90385805
(2S,4R)-5,5-difluoro-N,N-dimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-9-amine
CID 90385810
7-Tert-butyl-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene
CID 117635300
(2S)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-9-amine
CID 117635313
(2S)-8-tert-butyl-9-chloro-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(9),6-diene
CID 117635317
(2S,4R)-7-tert-butyl-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene
CID 117635328
(2S)-7-tert-butyl-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene
CID 118967295
(2S)-7-tert-butyl-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carbonitrile
CID 118967296
(2S)-7-tert-butyl-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene
CID 118967297
(2S,4R)-7-tert-butyl-5,5-difluoro-N-(1-methoxyethenyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-9-amine
CID 118967298
(2S,4R)-7-tert-butyl-5,5-difluoro-N-prop-1-en-2-yl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-9-amine
CID 118967300

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-7-tert-butyl-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-tert-butyl-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-9-amine (CID 118967307) is (2S,4R)-7-tert-butyl-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-tert-butyl-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-tert-butyl-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-9-amine is CC(C)(C)n1nc(N)c2c1C(F)(F)[C@@H]1C[C@H]21.
What is the InChIKey of (2S,4R)-7-tert-butyl-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-9-amine?
The InChIKey is SBNRIKCCSXESAO-NTSWFWBYSA-N. The full InChI is InChI=1S/C11H15F2N3/c1-10(2,3)16-8-7(9(14)15-16)5-4-6(5)11(8,12)13/h5-6H,4H2,1-3H3,(H2,14,15)/t5-,6+/m0/s1.
What are the key properties of (2S,4R)-7-tert-butyl-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-9-amine?
(2S,4R)-7-tert-butyl-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-9-amine has a molecular weight of 227.26 g/mol, XLogP of 2.43, 0 rotatable bonds, 1 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-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-9-amine is sourced from PubChem (CID 118967307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).