7-methyl-5-propan-2-yl-2-(2,2,2-trifluoroethyl)-3H-azepine-3-carbonitrile

C13H15F3N2 — CID 172575394

IUPAC7-methyl-5-propan-2-yl-2-(2,2,2-trifluoroethyl)-3H-azepine-3-carbonitrile
SMILESCC1=CC(C(C)C)=CC(C#N)C(CC(F)(F)F)=N1
InChIInChI=1S/C13H15F3N2/c1-8(2)10-4-9(3)18-12(6-13(14,15)16)11(5-10)7-17/h4-5,8,11H,6H2,1-3H3
InChIKeyMOQDAWJQLQBBRM-UHFFFAOYSA-N
MW256.27 g/mol
LogP4.02
Rot. Bonds2

About 7-methyl-5-propan-2-yl-2-(2,2,2-trifluoroethyl)-3H-azepine-3-carbonitrile

7-methyl-5-propan-2-yl-2-(2,2,2-trifluoroethyl)-3H-azepine-3-carbonitrile (PubChem CID 172575394) has the molecular formula C13H15F3N2 and a molecular weight of 256.27 g/mol. Its IUPAC name is 7-methyl-5-propan-2-yl-2-(2,2,2-trifluoroethyl)-3H-azepine-3-carbonitrile.

Molecular Properties

Compound Name7-methyl-5-propan-2-yl-2-(2,2,2-trifluoroethyl)-3H-azepine-3-carbonitrile
PubChem CID172575394
Molecular FormulaC13H15F3N2
Molecular Weight256.27 g/mol
Exact Mass256.12
IUPAC Name7-methyl-5-propan-2-yl-2-(2,2,2-trifluoroethyl)-3H-azepine-3-carbonitrile
SMILESCC1=CC(C(C)C)=CC(C#N)C(CC(F)(F)F)=N1
InChIInChI=1S/C13H15F3N2/c1-8(2)10-4-9(3)18-12(6-13(14,15)16)11(5-10)7-17/h4-5,8,11H,6H2,1-3H3
InChIKeyMOQDAWJQLQBBRM-UHFFFAOYSA-N
XLogP4.02
TPSA36.15 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.27
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-methyl-5-propan-2-yl-2-(2,2,2-trifluoroethyl)-3H-azepine-3-carbonitrile?
The IUPAC name of 7-methyl-5-propan-2-yl-2-(2,2,2-trifluoroethyl)-3H-azepine-3-carbonitrile (CID 172575394) is 7-methyl-5-propan-2-yl-2-(2,2,2-trifluoroethyl)-3H-azepine-3-carbonitrile.
What is the SMILES notation for 7-methyl-5-propan-2-yl-2-(2,2,2-trifluoroethyl)-3H-azepine-3-carbonitrile?
The canonical SMILES for 7-methyl-5-propan-2-yl-2-(2,2,2-trifluoroethyl)-3H-azepine-3-carbonitrile is CC1=CC(C(C)C)=CC(C#N)C(CC(F)(F)F)=N1.
What is the InChIKey of 7-methyl-5-propan-2-yl-2-(2,2,2-trifluoroethyl)-3H-azepine-3-carbonitrile?
The InChIKey is MOQDAWJQLQBBRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N2/c1-8(2)10-4-9(3)18-12(6-13(14,15)16)11(5-10)7-17/h4-5,8,11H,6H2,1-3H3.
What are the key properties of 7-methyl-5-propan-2-yl-2-(2,2,2-trifluoroethyl)-3H-azepine-3-carbonitrile?
7-methyl-5-propan-2-yl-2-(2,2,2-trifluoroethyl)-3H-azepine-3-carbonitrile has a molecular weight of 256.27 g/mol, XLogP of 4.02, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-5-propan-2-yl-2-(2,2,2-trifluoroethyl)-3H-azepine-3-carbonitrile is sourced from PubChem (CID 172575394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).