N-(2,2,2-trifluoroethoxy)azepane-1-carboxamide

C9H15F3N2O2 — CID 112700787

IUPACN-(2,2,2-trifluoroethoxy)azepane-1-carboxamide
SMILESO=C(NOCC(F)(F)F)N1CCCCCC1
InChIInChI=1S/C9H15F3N2O2/c10-9(11,12)7-16-13-8(15)14-5-3-1-2-4-6-14/h1-7H2,(H,13,15)
InChIKeyYILFDRRWVFJPJX-UHFFFAOYSA-N
MW240.22 g/mol
LogP2.07
Rot. Bonds2

About N-(2,2,2-trifluoroethoxy)azepane-1-carboxamide

N-(2,2,2-trifluoroethoxy)azepane-1-carboxamide (PubChem CID 112700787) has the molecular formula C9H15F3N2O2 and a molecular weight of 240.22 g/mol. Its IUPAC name is N-(2,2,2-trifluoroethoxy)azepane-1-carboxamide.

Molecular Properties

Compound NameN-(2,2,2-trifluoroethoxy)azepane-1-carboxamide
PubChem CID112700787
Molecular FormulaC9H15F3N2O2
Molecular Weight240.22 g/mol
Exact Mass240.11
IUPAC NameN-(2,2,2-trifluoroethoxy)azepane-1-carboxamide
SMILESO=C(NOCC(F)(F)F)N1CCCCCC1
InChIInChI=1S/C9H15F3N2O2/c10-9(11,12)7-16-13-8(15)14-5-3-1-2-4-6-14/h1-7H2,(H,13,15)
InChIKeyYILFDRRWVFJPJX-UHFFFAOYSA-N
XLogP2.07
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.22
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2,2,2-trifluoroethoxy)azepane-1-carboxamide?
The IUPAC name of N-(2,2,2-trifluoroethoxy)azepane-1-carboxamide (CID 112700787) is N-(2,2,2-trifluoroethoxy)azepane-1-carboxamide.
What is the SMILES notation for N-(2,2,2-trifluoroethoxy)azepane-1-carboxamide?
The canonical SMILES for N-(2,2,2-trifluoroethoxy)azepane-1-carboxamide is O=C(NOCC(F)(F)F)N1CCCCCC1.
What is the InChIKey of N-(2,2,2-trifluoroethoxy)azepane-1-carboxamide?
The InChIKey is YILFDRRWVFJPJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F3N2O2/c10-9(11,12)7-16-13-8(15)14-5-3-1-2-4-6-14/h1-7H2,(H,13,15).
What are the key properties of N-(2,2,2-trifluoroethoxy)azepane-1-carboxamide?
N-(2,2,2-trifluoroethoxy)azepane-1-carboxamide has a molecular weight of 240.22 g/mol, XLogP of 2.07, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2,2-trifluoroethoxy)azepane-1-carboxamide is sourced from PubChem (CID 112700787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).