4-ethyl-N-(2,2,2-trifluoroethyl)azepane-1-carboxamide

C11H19F3N2O — CID 113237896

IUPAC4-ethyl-N-(2,2,2-trifluoroethyl)azepane-1-carboxamide
SMILESCCC1CCCN(C(=O)NCC(F)(F)F)CC1
InChIInChI=1S/C11H19F3N2O/c1-2-9-4-3-6-16(7-5-9)10(17)15-8-11(12,13)14/h9H,2-8H2,1H3,(H,15,17)
InChIKeySFAXQLDLWBNQMY-UHFFFAOYSA-N
MW252.28 g/mol
LogP2.77
Rot. Bonds2

About 4-ethyl-N-(2,2,2-trifluoroethyl)azepane-1-carboxamide

4-ethyl-N-(2,2,2-trifluoroethyl)azepane-1-carboxamide (PubChem CID 113237896) has the molecular formula C11H19F3N2O and a molecular weight of 252.28 g/mol. Its IUPAC name is 4-ethyl-N-(2,2,2-trifluoroethyl)azepane-1-carboxamide.

Molecular Properties

Compound Name4-ethyl-N-(2,2,2-trifluoroethyl)azepane-1-carboxamide
PubChem CID113237896
Molecular FormulaC11H19F3N2O
Molecular Weight252.28 g/mol
Exact Mass252.14
IUPAC Name4-ethyl-N-(2,2,2-trifluoroethyl)azepane-1-carboxamide
SMILESCCC1CCCN(C(=O)NCC(F)(F)F)CC1
InChIInChI=1S/C11H19F3N2O/c1-2-9-4-3-6-16(7-5-9)10(17)15-8-11(12,13)14/h9H,2-8H2,1H3,(H,15,17)
InChIKeySFAXQLDLWBNQMY-UHFFFAOYSA-N
XLogP2.77
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.28
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-N-(2,2,2-trifluoroethyl)azepane-1-carboxamide?
The IUPAC name of 4-ethyl-N-(2,2,2-trifluoroethyl)azepane-1-carboxamide (CID 113237896) is 4-ethyl-N-(2,2,2-trifluoroethyl)azepane-1-carboxamide.
What is the SMILES notation for 4-ethyl-N-(2,2,2-trifluoroethyl)azepane-1-carboxamide?
The canonical SMILES for 4-ethyl-N-(2,2,2-trifluoroethyl)azepane-1-carboxamide is CCC1CCCN(C(=O)NCC(F)(F)F)CC1.
What is the InChIKey of 4-ethyl-N-(2,2,2-trifluoroethyl)azepane-1-carboxamide?
The InChIKey is SFAXQLDLWBNQMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19F3N2O/c1-2-9-4-3-6-16(7-5-9)10(17)15-8-11(12,13)14/h9H,2-8H2,1H3,(H,15,17).
What are the key properties of 4-ethyl-N-(2,2,2-trifluoroethyl)azepane-1-carboxamide?
4-ethyl-N-(2,2,2-trifluoroethyl)azepane-1-carboxamide has a molecular weight of 252.28 g/mol, XLogP of 2.77, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-N-(2,2,2-trifluoroethyl)azepane-1-carboxamide is sourced from PubChem (CID 113237896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).