1-ethyl-4-(2,2,2-trifluoroethylamino)azepane-4-carboxylic acid

C11H19F3N2O2 — CID 65075811

IUPAC1-ethyl-4-(2,2,2-trifluoroethylamino)azepane-4-carboxylic acid
SMILESCCN1CCCC(NCC(F)(F)F)(C(=O)O)CC1
InChIInChI=1S/C11H19F3N2O2/c1-2-16-6-3-4-10(5-7-16,9(17)18)15-8-11(12,13)14/h15H,2-8H2,1H3,(H,17,18)
InChIKeyISPUJQJJICVFIY-UHFFFAOYSA-N
MW268.28 g/mol
LogP1.47
Rot. Bonds4

About 1-ethyl-4-(2,2,2-trifluoroethylamino)azepane-4-carboxylic acid

1-ethyl-4-(2,2,2-trifluoroethylamino)azepane-4-carboxylic acid (PubChem CID 65075811) has the molecular formula C11H19F3N2O2 and a molecular weight of 268.28 g/mol. Its IUPAC name is 1-ethyl-4-(2,2,2-trifluoroethylamino)azepane-4-carboxylic acid.

Molecular Properties

Compound Name1-ethyl-4-(2,2,2-trifluoroethylamino)azepane-4-carboxylic acid
PubChem CID65075811
Molecular FormulaC11H19F3N2O2
Molecular Weight268.28 g/mol
Exact Mass268.14
IUPAC Name1-ethyl-4-(2,2,2-trifluoroethylamino)azepane-4-carboxylic acid
SMILESCCN1CCCC(NCC(F)(F)F)(C(=O)O)CC1
InChIInChI=1S/C11H19F3N2O2/c1-2-16-6-3-4-10(5-7-16,9(17)18)15-8-11(12,13)14/h15H,2-8H2,1H3,(H,17,18)
InChIKeyISPUJQJJICVFIY-UHFFFAOYSA-N
XLogP1.47
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.28
LogP ≤ 51.47
H-Bond Donors ≤ 52
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-carboxylic acid?
The IUPAC name of 1-ethyl-4-(2,2,2-trifluoroethylamino)azepane-4-carboxylic acid (CID 65075811) is 1-ethyl-4-(2,2,2-trifluoroethylamino)azepane-4-carboxylic acid.
What is the SMILES notation for 1-ethyl-4-(2,2,2-trifluoroethylamino)azepane-4-carboxylic acid?
The canonical SMILES for 1-ethyl-4-(2,2,2-trifluoroethylamino)azepane-4-carboxylic acid is CCN1CCCC(NCC(F)(F)F)(C(=O)O)CC1.
What is the InChIKey of 1-ethyl-4-(2,2,2-trifluoroethylamino)azepane-4-carboxylic acid?
The InChIKey is ISPUJQJJICVFIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19F3N2O2/c1-2-16-6-3-4-10(5-7-16,9(17)18)15-8-11(12,13)14/h15H,2-8H2,1H3,(H,17,18).
What are the key properties of 1-ethyl-4-(2,2,2-trifluoroethylamino)azepane-4-carboxylic acid?
1-ethyl-4-(2,2,2-trifluoroethylamino)azepane-4-carboxylic acid has a molecular weight of 268.28 g/mol, XLogP of 1.47, 4 rotatable bonds, 2 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-carboxylic acid is sourced from PubChem (CID 65075811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).