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

C17H27F3N2 — CID 172575393

IUPACethane;7-methyl-5-propan-2-yl-2-(2,2,2-trifluoroethyl)-3H-azepine-3-carbonitrile
SMILESCC.CC.CC1=CC(C(C)C)=CC(C#N)C(CC(F)(F)F)=N1
InChIInChI=1S/C13H15F3N2.2C2H6/c1-8(2)10-4-9(3)18-12(6-13(14,15)16)11(5-10)7-17;2*1-2/h4-5,8,11H,6H2,1-3H3;2*1-2H3
InChIKeyIKWHQGMITFXCID-UHFFFAOYSA-N
MW316.41 g/mol
LogP6.07
Rot. Bonds2

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

ethane;7-methyl-5-propan-2-yl-2-(2,2,2-trifluoroethyl)-3H-azepine-3-carbonitrile (PubChem CID 172575393) has the molecular formula C17H27F3N2 and a molecular weight of 316.41 g/mol. Its IUPAC name is ethane;7-methyl-5-propan-2-yl-2-(2,2,2-trifluoroethyl)-3H-azepine-3-carbonitrile.

Molecular Properties

Compound Nameethane;7-methyl-5-propan-2-yl-2-(2,2,2-trifluoroethyl)-3H-azepine-3-carbonitrile
PubChem CID172575393
Molecular FormulaC17H27F3N2
Molecular Weight316.41 g/mol
Exact Mass316.21
IUPAC Nameethane;7-methyl-5-propan-2-yl-2-(2,2,2-trifluoroethyl)-3H-azepine-3-carbonitrile
SMILESCC.CC.CC1=CC(C(C)C)=CC(C#N)C(CC(F)(F)F)=N1
InChIInChI=1S/C13H15F3N2.2C2H6/c1-8(2)10-4-9(3)18-12(6-13(14,15)16)11(5-10)7-17;2*1-2/h4-5,8,11H,6H2,1-3H3;2*1-2H3
InChIKeyIKWHQGMITFXCID-UHFFFAOYSA-N
XLogP6.07
TPSA36.15 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.41
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of ethane;7-methyl-5-propan-2-yl-2-(2,2,2-trifluoroethyl)-3H-azepine-3-carbonitrile?
The IUPAC name of ethane;7-methyl-5-propan-2-yl-2-(2,2,2-trifluoroethyl)-3H-azepine-3-carbonitrile (CID 172575393) is ethane;7-methyl-5-propan-2-yl-2-(2,2,2-trifluoroethyl)-3H-azepine-3-carbonitrile.
What is the SMILES notation for ethane;7-methyl-5-propan-2-yl-2-(2,2,2-trifluoroethyl)-3H-azepine-3-carbonitrile?
The canonical SMILES for ethane;7-methyl-5-propan-2-yl-2-(2,2,2-trifluoroethyl)-3H-azepine-3-carbonitrile is CC.CC.CC1=CC(C(C)C)=CC(C#N)C(CC(F)(F)F)=N1.
What is the InChIKey of ethane;7-methyl-5-propan-2-yl-2-(2,2,2-trifluoroethyl)-3H-azepine-3-carbonitrile?
The InChIKey is IKWHQGMITFXCID-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N2.2C2H6/c1-8(2)10-4-9(3)18-12(6-13(14,15)16)11(5-10)7-17;2*1-2/h4-5,8,11H,6H2,1-3H3;2*1-2H3.
What are the key properties of ethane;7-methyl-5-propan-2-yl-2-(2,2,2-trifluoroethyl)-3H-azepine-3-carbonitrile?
ethane;7-methyl-5-propan-2-yl-2-(2,2,2-trifluoroethyl)-3H-azepine-3-carbonitrile has a molecular weight of 316.41 g/mol, XLogP of 6.07, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;7-methyl-5-propan-2-yl-2-(2,2,2-trifluoroethyl)-3H-azepine-3-carbonitrile is sourced from PubChem (CID 172575393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).