5-methyl-2-(trifluoromethyl)-4,5-dihydroazocine-7-carbonitrile

C10H9F3N2 — CID 162575832

IUPAC5-methyl-2-(trifluoromethyl)-4,5-dihydroazocine-7-carbonitrile
SMILESCC1C=C(C#N)/C=N\C(C(F)(F)F)=CC1
InChIInChI=1S/C10H9F3N2/c1-7-2-3-9(10(11,12)13)15-6-8(4-7)5-14/h3-4,6-7H,2H2,1H3/b8-4?,9-3?,15-6-
InChIKeyAHQVZBLQINOFFP-ABSKNOHHSA-N
MW214.19 g/mol
LogP2.99
Rot. Bonds

About 5-methyl-2-(trifluoromethyl)-4,5-dihydroazocine-7-carbonitrile

5-methyl-2-(trifluoromethyl)-4,5-dihydroazocine-7-carbonitrile (PubChem CID 162575832) has the molecular formula C10H9F3N2 and a molecular weight of 214.19 g/mol. Its IUPAC name is 5-methyl-2-(trifluoromethyl)-4,5-dihydroazocine-7-carbonitrile.

Molecular Properties

Compound Name5-methyl-2-(trifluoromethyl)-4,5-dihydroazocine-7-carbonitrile
PubChem CID162575832
Molecular FormulaC10H9F3N2
Molecular Weight214.19 g/mol
Exact Mass214.07
IUPAC Name5-methyl-2-(trifluoromethyl)-4,5-dihydroazocine-7-carbonitrile
SMILESCC1C=C(C#N)/C=N\C(C(F)(F)F)=CC1
InChIInChI=1S/C10H9F3N2/c1-7-2-3-9(10(11,12)13)15-6-8(4-7)5-14/h3-4,6-7H,2H2,1H3/b8-4?,9-3?,15-6-
InChIKeyAHQVZBLQINOFFP-ABSKNOHHSA-N
XLogP2.99
TPSA36.15 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.19
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-(trifluoromethyl)-4,5-dihydroazocine-7-carbonitrile?
The IUPAC name of 5-methyl-2-(trifluoromethyl)-4,5-dihydroazocine-7-carbonitrile (CID 162575832) is 5-methyl-2-(trifluoromethyl)-4,5-dihydroazocine-7-carbonitrile.
What is the SMILES notation for 5-methyl-2-(trifluoromethyl)-4,5-dihydroazocine-7-carbonitrile?
The canonical SMILES for 5-methyl-2-(trifluoromethyl)-4,5-dihydroazocine-7-carbonitrile is CC1C=C(C#N)/C=N\C(C(F)(F)F)=CC1.
What is the InChIKey of 5-methyl-2-(trifluoromethyl)-4,5-dihydroazocine-7-carbonitrile?
The InChIKey is AHQVZBLQINOFFP-ABSKNOHHSA-N. The full InChI is InChI=1S/C10H9F3N2/c1-7-2-3-9(10(11,12)13)15-6-8(4-7)5-14/h3-4,6-7H,2H2,1H3/b8-4?,9-3?,15-6-.
What are the key properties of 5-methyl-2-(trifluoromethyl)-4,5-dihydroazocine-7-carbonitrile?
5-methyl-2-(trifluoromethyl)-4,5-dihydroazocine-7-carbonitrile has a molecular weight of 214.19 g/mol, XLogP of 2.99, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-(trifluoromethyl)-4,5-dihydroazocine-7-carbonitrile is sourced from PubChem (CID 162575832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).