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

C12H21F3N2O — CID 113228497

IUPAC4-propyl-N-(2,2,2-trifluoroethyl)azepane-1-carboxamide
SMILESCCCC1CCCN(C(=O)NCC(F)(F)F)CC1
InChIInChI=1S/C12H21F3N2O/c1-2-4-10-5-3-7-17(8-6-10)11(18)16-9-12(13,14)15/h10H,2-9H2,1H3,(H,16,18)
InChIKeyKXUJLILEWZBQBW-UHFFFAOYSA-N
MW266.31 g/mol
LogP3.16
Rot. Bonds3

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

4-propyl-N-(2,2,2-trifluoroethyl)azepane-1-carboxamide (PubChem CID 113228497) has the molecular formula C12H21F3N2O and a molecular weight of 266.31 g/mol. Its IUPAC name is 4-propyl-N-(2,2,2-trifluoroethyl)azepane-1-carboxamide.

Molecular Properties

Compound Name4-propyl-N-(2,2,2-trifluoroethyl)azepane-1-carboxamide
PubChem CID113228497
Molecular FormulaC12H21F3N2O
Molecular Weight266.31 g/mol
Exact Mass266.16
IUPAC Name4-propyl-N-(2,2,2-trifluoroethyl)azepane-1-carboxamide
SMILESCCCC1CCCN(C(=O)NCC(F)(F)F)CC1
InChIInChI=1S/C12H21F3N2O/c1-2-4-10-5-3-7-17(8-6-10)11(18)16-9-12(13,14)15/h10H,2-9H2,1H3,(H,16,18)
InChIKeyKXUJLILEWZBQBW-UHFFFAOYSA-N
XLogP3.16
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.31
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-propyl-N-(2,2,2-trifluoroethyl)azepane-1-carboxamide?
The IUPAC name of 4-propyl-N-(2,2,2-trifluoroethyl)azepane-1-carboxamide (CID 113228497) is 4-propyl-N-(2,2,2-trifluoroethyl)azepane-1-carboxamide.
What is the SMILES notation for 4-propyl-N-(2,2,2-trifluoroethyl)azepane-1-carboxamide?
The canonical SMILES for 4-propyl-N-(2,2,2-trifluoroethyl)azepane-1-carboxamide is CCCC1CCCN(C(=O)NCC(F)(F)F)CC1.
What is the InChIKey of 4-propyl-N-(2,2,2-trifluoroethyl)azepane-1-carboxamide?
The InChIKey is KXUJLILEWZBQBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F3N2O/c1-2-4-10-5-3-7-17(8-6-10)11(18)16-9-12(13,14)15/h10H,2-9H2,1H3,(H,16,18).
What are the key properties of 4-propyl-N-(2,2,2-trifluoroethyl)azepane-1-carboxamide?
4-propyl-N-(2,2,2-trifluoroethyl)azepane-1-carboxamide has a molecular weight of 266.31 g/mol, XLogP of 3.16, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propyl-N-(2,2,2-trifluoroethyl)azepane-1-carboxamide is sourced from PubChem (CID 113228497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).