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

C10H16F3N3 — CID 65075262

IUPAC1-methyl-4-(2,2,2-trifluoroethylamino)azepane-4-carbonitrile
SMILESCN1CCCC(C#N)(NCC(F)(F)F)CC1
InChIInChI=1S/C10H16F3N3/c1-16-5-2-3-9(7-14,4-6-16)15-8-10(11,12)13/h15H,2-6,8H2,1H3
InChIKeyLEGYFLKJLMYWNJ-UHFFFAOYSA-N
MW235.25 g/mol
LogP1.52
Rot. Bonds2

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

1-methyl-4-(2,2,2-trifluoroethylamino)azepane-4-carbonitrile (PubChem CID 65075262) has the molecular formula C10H16F3N3 and a molecular weight of 235.25 g/mol. Its IUPAC name is 1-methyl-4-(2,2,2-trifluoroethylamino)azepane-4-carbonitrile.

Molecular Properties

Compound Name1-methyl-4-(2,2,2-trifluoroethylamino)azepane-4-carbonitrile
PubChem CID65075262
Molecular FormulaC10H16F3N3
Molecular Weight235.25 g/mol
Exact Mass235.13
IUPAC Name1-methyl-4-(2,2,2-trifluoroethylamino)azepane-4-carbonitrile
SMILESCN1CCCC(C#N)(NCC(F)(F)F)CC1
InChIInChI=1S/C10H16F3N3/c1-16-5-2-3-9(7-14,4-6-16)15-8-10(11,12)13/h15H,2-6,8H2,1H3
InChIKeyLEGYFLKJLMYWNJ-UHFFFAOYSA-N
XLogP1.52
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.25
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-(2,2,2-trifluoroethylamino)azepane-4-carbonitrile?
The IUPAC name of 1-methyl-4-(2,2,2-trifluoroethylamino)azepane-4-carbonitrile (CID 65075262) is 1-methyl-4-(2,2,2-trifluoroethylamino)azepane-4-carbonitrile.
What is the SMILES notation for 1-methyl-4-(2,2,2-trifluoroethylamino)azepane-4-carbonitrile?
The canonical SMILES for 1-methyl-4-(2,2,2-trifluoroethylamino)azepane-4-carbonitrile is CN1CCCC(C#N)(NCC(F)(F)F)CC1.
What is the InChIKey of 1-methyl-4-(2,2,2-trifluoroethylamino)azepane-4-carbonitrile?
The InChIKey is LEGYFLKJLMYWNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16F3N3/c1-16-5-2-3-9(7-14,4-6-16)15-8-10(11,12)13/h15H,2-6,8H2,1H3.
What are the key properties of 1-methyl-4-(2,2,2-trifluoroethylamino)azepane-4-carbonitrile?
1-methyl-4-(2,2,2-trifluoroethylamino)azepane-4-carbonitrile has a molecular weight of 235.25 g/mol, XLogP of 1.52, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-(2,2,2-trifluoroethylamino)azepane-4-carbonitrile is sourced from PubChem (CID 65075262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).