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

C11H13F2IN2 — CID 134186169

IUPAC(2S)-7-tert-butyl-5,5-difluoro-9-iodo-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene
SMILESCC(C)(C)n1nc(I)c2c1C(F)(F)C1C[C@H]21
InChIInChI=1S/C11H13F2IN2/c1-10(2,3)16-8-7(9(14)15-16)5-4-6(5)11(8,12)13/h5-6H,4H2,1-3H3/t5-,6?/m0/s1
InChIKeyYYDYMMOCHQUOQF-ZBHICJROSA-N
MW338.14 g/mol
LogP3.45
Rot. Bonds

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

(2S)-7-tert-butyl-5,5-difluoro-9-iodo-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene (PubChem CID 134186169) has the molecular formula C11H13F2IN2 and a molecular weight of 338.14 g/mol. Its IUPAC name is (2S)-7-tert-butyl-5,5-difluoro-9-iodo-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene.

Molecular Properties

Compound Name(2S)-7-tert-butyl-5,5-difluoro-9-iodo-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene
PubChem CID134186169
Molecular FormulaC11H13F2IN2
Molecular Weight338.14 g/mol
Exact Mass338.01
IUPAC Name(2S)-7-tert-butyl-5,5-difluoro-9-iodo-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene
SMILESCC(C)(C)n1nc(I)c2c1C(F)(F)C1C[C@H]21
InChIInChI=1S/C11H13F2IN2/c1-10(2,3)16-8-7(9(14)15-16)5-4-6(5)11(8,12)13/h5-6H,4H2,1-3H3/t5-,6?/m0/s1
InChIKeyYYDYMMOCHQUOQF-ZBHICJROSA-N
XLogP3.45
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.14
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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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
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
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
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
3-Fluoro-3-methyl-7-propan-2-yl-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene
CID 90162094
9-(Difluoromethyl)-5-methyl-8-propan-2-yl-7,8-diazatricyclo[4.3.0.02,4]nona-1(9),6-diene
CID 90162119
9-(Difluoromethyl)-7-propan-2-yl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene
CID 90162122

Frequently Asked Questions

What is the IUPAC name of (2S)-7-tert-butyl-5,5-difluoro-9-iodo-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene?
The IUPAC name of (2S)-7-tert-butyl-5,5-difluoro-9-iodo-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene (CID 134186169) is (2S)-7-tert-butyl-5,5-difluoro-9-iodo-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene.
What is the SMILES notation for (2S)-7-tert-butyl-5,5-difluoro-9-iodo-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene?
The canonical SMILES for (2S)-7-tert-butyl-5,5-difluoro-9-iodo-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene is CC(C)(C)n1nc(I)c2c1C(F)(F)C1C[C@H]21.
What is the InChIKey of (2S)-7-tert-butyl-5,5-difluoro-9-iodo-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene?
The InChIKey is YYDYMMOCHQUOQF-ZBHICJROSA-N. The full InChI is InChI=1S/C11H13F2IN2/c1-10(2,3)16-8-7(9(14)15-16)5-4-6(5)11(8,12)13/h5-6H,4H2,1-3H3/t5-,6?/m0/s1.
What are the key properties of (2S)-7-tert-butyl-5,5-difluoro-9-iodo-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene?
(2S)-7-tert-butyl-5,5-difluoro-9-iodo-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene has a molecular weight of 338.14 g/mol, XLogP of 3.45, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-7-tert-butyl-5,5-difluoro-9-iodo-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene is sourced from PubChem (CID 134186169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).