4-tert-butyl-N-(2,2,2-trifluoroethyl)azepane-1-carboxamide

C13H23F3N2O — CID 115630990

IUPAC4-tert-butyl-N-(2,2,2-trifluoroethyl)azepane-1-carboxamide
SMILESCC(C)(C)C1CCCN(C(=O)NCC(F)(F)F)CC1
InChIInChI=1S/C13H23F3N2O/c1-12(2,3)10-5-4-7-18(8-6-10)11(19)17-9-13(14,15)16/h10H,4-9H2,1-3H3,(H,17,19)
InChIKeyIGYZFIOSSJGYTF-UHFFFAOYSA-N
MW280.33 g/mol
LogP3.41
Rot. Bonds1

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

4-tert-butyl-N-(2,2,2-trifluoroethyl)azepane-1-carboxamide (PubChem CID 115630990) has the molecular formula C13H23F3N2O and a molecular weight of 280.33 g/mol. Its IUPAC name is 4-tert-butyl-N-(2,2,2-trifluoroethyl)azepane-1-carboxamide.

Molecular Properties

Compound Name4-tert-butyl-N-(2,2,2-trifluoroethyl)azepane-1-carboxamide
PubChem CID115630990
Molecular FormulaC13H23F3N2O
Molecular Weight280.33 g/mol
Exact Mass280.18
IUPAC Name4-tert-butyl-N-(2,2,2-trifluoroethyl)azepane-1-carboxamide
SMILESCC(C)(C)C1CCCN(C(=O)NCC(F)(F)F)CC1
InChIInChI=1S/C13H23F3N2O/c1-12(2,3)10-5-4-7-18(8-6-10)11(19)17-9-13(14,15)16/h10H,4-9H2,1-3H3,(H,17,19)
InChIKeyIGYZFIOSSJGYTF-UHFFFAOYSA-N
XLogP3.41
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze 4-tert-butyl-N-(2,2,2-trifluoroethyl)azepane-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7,7-difluoro-N,6-dimethyl-3-azabicyclo[4.1.0]heptane-3-carboxamide
CID 132297802
4-tert-butyl-N-(2,2,2-trifluoroethyl)piperidine-1-carboxamide
CID 58394886
(4S)-3-tert-butyl-4-ethyl-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide
CID 130358906
(3S)-3-ethyl-4-(2-methylbutan-2-yl)-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide
CID 145355845
3-tert-butyl-4-ethyl-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide
CID 156532230
3-ethyl-4-propan-2-yl-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide
CID 167157450
(3S,4R)-3-ethyl-4-propan-2-yl-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide
CID 171409031
N-[(1-cyclopropylcyclopropyl)methyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide
CID 75431720
4-propyl-N-(2,2,2-trifluoroethyl)azepane-1-carboxamide
CID 113228497
4-propan-2-yl-N-(2,2,2-trifluoroethyl)azepane-1-carboxamide
CID 113236671
4-ethyl-N-(2,2,2-trifluoroethyl)azepane-1-carboxamide
CID 113237896
3-tert-butyl-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide
CID 113411904

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-(2,2,2-trifluoroethyl)azepane-1-carboxamide?
The IUPAC name of 4-tert-butyl-N-(2,2,2-trifluoroethyl)azepane-1-carboxamide (CID 115630990) is 4-tert-butyl-N-(2,2,2-trifluoroethyl)azepane-1-carboxamide.
What is the SMILES notation for 4-tert-butyl-N-(2,2,2-trifluoroethyl)azepane-1-carboxamide?
The canonical SMILES for 4-tert-butyl-N-(2,2,2-trifluoroethyl)azepane-1-carboxamide is CC(C)(C)C1CCCN(C(=O)NCC(F)(F)F)CC1.
What is the InChIKey of 4-tert-butyl-N-(2,2,2-trifluoroethyl)azepane-1-carboxamide?
The InChIKey is IGYZFIOSSJGYTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23F3N2O/c1-12(2,3)10-5-4-7-18(8-6-10)11(19)17-9-13(14,15)16/h10H,4-9H2,1-3H3,(H,17,19).
What are the key properties of 4-tert-butyl-N-(2,2,2-trifluoroethyl)azepane-1-carboxamide?
4-tert-butyl-N-(2,2,2-trifluoroethyl)azepane-1-carboxamide has a molecular weight of 280.33 g/mol, XLogP of 3.41, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-(2,2,2-trifluoroethyl)azepane-1-carboxamide is sourced from PubChem (CID 115630990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).