N-(2-methylpropyl)-N-(2,2,2-trifluoroethyl)azepane-2-carboxamide

C13H23F3N2O — CID 64563619

IUPACN-(2-methylpropyl)-N-(2,2,2-trifluoroethyl)azepane-2-carboxamide
SMILESCC(C)CN(CC(F)(F)F)C(=O)C1CCCCCN1
InChIInChI=1S/C13H23F3N2O/c1-10(2)8-18(9-13(14,15)16)12(19)11-6-4-3-5-7-17-11/h10-11,17H,3-9H2,1-2H3
InChIKeyAFUWOQXOLNDYPD-UHFFFAOYSA-N
MW280.33 g/mol
LogP2.57
Rot. Bonds4

About N-(2-methylpropyl)-N-(2,2,2-trifluoroethyl)azepane-2-carboxamide

N-(2-methylpropyl)-N-(2,2,2-trifluoroethyl)azepane-2-carboxamide (PubChem CID 64563619) has the molecular formula C13H23F3N2O and a molecular weight of 280.33 g/mol. Its IUPAC name is N-(2-methylpropyl)-N-(2,2,2-trifluoroethyl)azepane-2-carboxamide.

Molecular Properties

Compound NameN-(2-methylpropyl)-N-(2,2,2-trifluoroethyl)azepane-2-carboxamide
PubChem CID64563619
Molecular FormulaC13H23F3N2O
Molecular Weight280.33 g/mol
Exact Mass280.18
IUPAC NameN-(2-methylpropyl)-N-(2,2,2-trifluoroethyl)azepane-2-carboxamide
SMILESCC(C)CN(CC(F)(F)F)C(=O)C1CCCCCN1
InChIInChI=1S/C13H23F3N2O/c1-10(2)8-18(9-13(14,15)16)12(19)11-6-4-3-5-7-17-11/h10-11,17H,3-9H2,1-2H3
InChIKeyAFUWOQXOLNDYPD-UHFFFAOYSA-N
XLogP2.57
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-(2-methylpropyl)-N-(2,2,2-trifluoroethyl)azepane-2-carboxamide?
The IUPAC name of N-(2-methylpropyl)-N-(2,2,2-trifluoroethyl)azepane-2-carboxamide (CID 64563619) is N-(2-methylpropyl)-N-(2,2,2-trifluoroethyl)azepane-2-carboxamide.
What is the SMILES notation for N-(2-methylpropyl)-N-(2,2,2-trifluoroethyl)azepane-2-carboxamide?
The canonical SMILES for N-(2-methylpropyl)-N-(2,2,2-trifluoroethyl)azepane-2-carboxamide is CC(C)CN(CC(F)(F)F)C(=O)C1CCCCCN1.
What is the InChIKey of N-(2-methylpropyl)-N-(2,2,2-trifluoroethyl)azepane-2-carboxamide?
The InChIKey is AFUWOQXOLNDYPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23F3N2O/c1-10(2)8-18(9-13(14,15)16)12(19)11-6-4-3-5-7-17-11/h10-11,17H,3-9H2,1-2H3.
What are the key properties of N-(2-methylpropyl)-N-(2,2,2-trifluoroethyl)azepane-2-carboxamide?
N-(2-methylpropyl)-N-(2,2,2-trifluoroethyl)azepane-2-carboxamide has a molecular weight of 280.33 g/mol, XLogP of 2.57, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylpropyl)-N-(2,2,2-trifluoroethyl)azepane-2-carboxamide is sourced from PubChem (CID 64563619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).