1-ethyl-4-(2,2,2-trifluoroethylamino)azepane-4-carbonitrile

C11H18F3N3 — CID 65075996

IUPAC1-ethyl-4-(2,2,2-trifluoroethylamino)azepane-4-carbonitrile
SMILESCCN1CCCC(C#N)(NCC(F)(F)F)CC1
InChIInChI=1S/C11H18F3N3/c1-2-17-6-3-4-10(8-15,5-7-17)16-9-11(12,13)14/h16H,2-7,9H2,1H3
InChIKeyIJJYEELREQAJCU-UHFFFAOYSA-N
MW249.28 g/mol
LogP1.91
Rot. Bonds3

About 1-ethyl-4-(2,2,2-trifluoroethylamino)azepane-4-carbonitrile

1-ethyl-4-(2,2,2-trifluoroethylamino)azepane-4-carbonitrile (PubChem CID 65075996) has the molecular formula C11H18F3N3 and a molecular weight of 249.28 g/mol. Its IUPAC name is 1-ethyl-4-(2,2,2-trifluoroethylamino)azepane-4-carbonitrile.

Molecular Properties

Compound Name1-ethyl-4-(2,2,2-trifluoroethylamino)azepane-4-carbonitrile
PubChem CID65075996
Molecular FormulaC11H18F3N3
Molecular Weight249.28 g/mol
Exact Mass249.15
IUPAC Name1-ethyl-4-(2,2,2-trifluoroethylamino)azepane-4-carbonitrile
SMILESCCN1CCCC(C#N)(NCC(F)(F)F)CC1
InChIInChI=1S/C11H18F3N3/c1-2-17-6-3-4-10(8-15,5-7-17)16-9-11(12,13)14/h16H,2-7,9H2,1H3
InChIKeyIJJYEELREQAJCU-UHFFFAOYSA-N
XLogP1.91
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.28
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-(2,2,2-trifluoroethylamino)azepane-4-carbonitrile?
The IUPAC name of 1-ethyl-4-(2,2,2-trifluoroethylamino)azepane-4-carbonitrile (CID 65075996) is 1-ethyl-4-(2,2,2-trifluoroethylamino)azepane-4-carbonitrile.
What is the SMILES notation for 1-ethyl-4-(2,2,2-trifluoroethylamino)azepane-4-carbonitrile?
The canonical SMILES for 1-ethyl-4-(2,2,2-trifluoroethylamino)azepane-4-carbonitrile is CCN1CCCC(C#N)(NCC(F)(F)F)CC1.
What is the InChIKey of 1-ethyl-4-(2,2,2-trifluoroethylamino)azepane-4-carbonitrile?
The InChIKey is IJJYEELREQAJCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F3N3/c1-2-17-6-3-4-10(8-15,5-7-17)16-9-11(12,13)14/h16H,2-7,9H2,1H3.
What are the key properties of 1-ethyl-4-(2,2,2-trifluoroethylamino)azepane-4-carbonitrile?
1-ethyl-4-(2,2,2-trifluoroethylamino)azepane-4-carbonitrile has a molecular weight of 249.28 g/mol, XLogP of 1.91, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-(2,2,2-trifluoroethylamino)azepane-4-carbonitrile is sourced from PubChem (CID 65075996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).