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

C8H9F2N3 — CID 118971755

IUPAC(2S,4R)-5,5-difluoro-7-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-9-amine
SMILESCn1nc(N)c2c1C(F)(F)[C@@H]1C[C@H]21
InChIInChI=1S/C8H9F2N3/c1-13-6-5(7(11)12-13)3-2-4(3)8(6,9)10/h3-4H,2H2,1H3,(H2,11,12)/t3-,4+/m0/s1
InChIKeyUGEZCXIVAPGUGN-IUYQGCFVSA-N
MW185.18 g/mol
LogP1.21
Rot. Bonds

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

(2S,4R)-5,5-difluoro-7-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-9-amine (PubChem CID 118971755) has the molecular formula C8H9F2N3 and a molecular weight of 185.18 g/mol. Its IUPAC name is (2S,4R)-5,5-difluoro-7-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-9-amine.

Molecular Properties

Compound Name(2S,4R)-5,5-difluoro-7-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-9-amine
PubChem CID118971755
Molecular FormulaC8H9F2N3
Molecular Weight185.18 g/mol
Exact Mass185.08
IUPAC Name(2S,4R)-5,5-difluoro-7-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-9-amine
SMILESCn1nc(N)c2c1C(F)(F)[C@@H]1C[C@H]21
InChIInChI=1S/C8H9F2N3/c1-13-6-5(7(11)12-13)3-2-4(3)8(6,9)10/h3-4H,2H2,1H3,(H2,11,12)/t3-,4+/m0/s1
InChIKeyUGEZCXIVAPGUGN-IUYQGCFVSA-N
XLogP1.21
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.18
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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
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-Propan-2-yl-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene
CID 90162055
5,5-Difluoro-9-(1-fluoroethyl)-7-propan-2-yl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene
CID 90162082
9-(Difluoromethyl)-7-propan-2-yl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene
CID 90162122
5-Fluoro-5-methyl-7-propan-2-yl-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene
CID 90162203
2-Fluoro-7-propan-2-yl-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene
CID 90162212
7-(Difluoromethyl)-9-methyl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene
CID 90167561
7-(Difluoromethyl)-8-methyl-8,9-diazatricyclo[4.3.0.02,4]nona-1(9),6-diene
CID 90167576
9-(Difluoromethyl)-5,5-difluoro-7-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene
CID 90167678

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-5,5-difluoro-7-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-9-amine?
The IUPAC name of (2S,4R)-5,5-difluoro-7-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-9-amine (CID 118971755) is (2S,4R)-5,5-difluoro-7-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-9-amine.
What is the SMILES notation for (2S,4R)-5,5-difluoro-7-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-9-amine?
The canonical SMILES for (2S,4R)-5,5-difluoro-7-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-9-amine is Cn1nc(N)c2c1C(F)(F)[C@@H]1C[C@H]21.
What is the InChIKey of (2S,4R)-5,5-difluoro-7-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-9-amine?
The InChIKey is UGEZCXIVAPGUGN-IUYQGCFVSA-N. The full InChI is InChI=1S/C8H9F2N3/c1-13-6-5(7(11)12-13)3-2-4(3)8(6,9)10/h3-4H,2H2,1H3,(H2,11,12)/t3-,4+/m0/s1.
What are the key properties of (2S,4R)-5,5-difluoro-7-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-9-amine?
(2S,4R)-5,5-difluoro-7-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-9-amine has a molecular weight of 185.18 g/mol, XLogP of 1.21, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-5,5-difluoro-7-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-9-amine is sourced from PubChem (CID 118971755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).