11-iodo-8-methyl-5-(trifluoromethyl)-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene

C12H11F3IN3 — CID 167173871

IUPAC11-iodo-8-methyl-5-(trifluoromethyl)-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene
SMILESCc1c2n(c3ncc(C(F)(F)F)cc13)CCN(I)C2
InChIInChI=1S/C12H11F3IN3/c1-7-9-4-8(12(13,14)15)5-17-11(9)19-3-2-18(16)6-10(7)19/h4-5H,2-3,6H2,1H3
InChIKeyNGCVVNKPEKFIBS-UHFFFAOYSA-N
MW381.14 g/mol
LogP3.53
Rot. Bonds

About 11-iodo-8-methyl-5-(trifluoromethyl)-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene

11-iodo-8-methyl-5-(trifluoromethyl)-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene (PubChem CID 167173871) has the molecular formula C12H11F3IN3 and a molecular weight of 381.14 g/mol. Its IUPAC name is 11-iodo-8-methyl-5-(trifluoromethyl)-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene.

Molecular Properties

Compound Name11-iodo-8-methyl-5-(trifluoromethyl)-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene
PubChem CID167173871
Molecular FormulaC12H11F3IN3
Molecular Weight381.14 g/mol
Exact Mass380.99
IUPAC Name11-iodo-8-methyl-5-(trifluoromethyl)-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene
SMILESCc1c2n(c3ncc(C(F)(F)F)cc13)CCN(I)C2
InChIInChI=1S/C12H11F3IN3/c1-7-9-4-8(12(13,14)15)5-17-11(9)19-3-2-18(16)6-10(7)19/h4-5H,2-3,6H2,1H3
InChIKeyNGCVVNKPEKFIBS-UHFFFAOYSA-N
XLogP3.53
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.14
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 11-iodo-8-methyl-5-(trifluoromethyl)-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene?
The IUPAC name of 11-iodo-8-methyl-5-(trifluoromethyl)-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene (CID 167173871) is 11-iodo-8-methyl-5-(trifluoromethyl)-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene.
What is the SMILES notation for 11-iodo-8-methyl-5-(trifluoromethyl)-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene?
The canonical SMILES for 11-iodo-8-methyl-5-(trifluoromethyl)-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene is Cc1c2n(c3ncc(C(F)(F)F)cc13)CCN(I)C2.
What is the InChIKey of 11-iodo-8-methyl-5-(trifluoromethyl)-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene?
The InChIKey is NGCVVNKPEKFIBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3IN3/c1-7-9-4-8(12(13,14)15)5-17-11(9)19-3-2-18(16)6-10(7)19/h4-5H,2-3,6H2,1H3.
What are the key properties of 11-iodo-8-methyl-5-(trifluoromethyl)-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene?
11-iodo-8-methyl-5-(trifluoromethyl)-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene has a molecular weight of 381.14 g/mol, XLogP of 3.53, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 11-iodo-8-methyl-5-(trifluoromethyl)-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene is sourced from PubChem (CID 167173871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).