3-(tert-butylamino)-N-cyclopropyl-6,6,6-trifluoro-2-oxohexanamide

C13H21F3N2O2 — CID 59547309

IUPAC3-(tert-butylamino)-N-cyclopropyl-6,6,6-trifluoro-2-oxohexanamide
SMILESCC(C)(C)NC(CCC(F)(F)F)C(=O)C(=O)NC1CC1
InChIInChI=1S/C13H21F3N2O2/c1-12(2,3)18-9(6-7-13(14,15)16)10(19)11(20)17-8-4-5-8/h8-9,18H,4-7H2,1-3H3,(H,17,20)
InChIKeyUNXPELWDEWEGDO-UHFFFAOYSA-N
MW294.32 g/mol
LogP1.93
Rot. Bonds6

About 3-(tert-butylamino)-N-cyclopropyl-6,6,6-trifluoro-2-oxohexanamide

3-(tert-butylamino)-N-cyclopropyl-6,6,6-trifluoro-2-oxohexanamide (PubChem CID 59547309) has the molecular formula C13H21F3N2O2 and a molecular weight of 294.32 g/mol. Its IUPAC name is 3-(tert-butylamino)-N-cyclopropyl-6,6,6-trifluoro-2-oxohexanamide.

Molecular Properties

Compound Name3-(tert-butylamino)-N-cyclopropyl-6,6,6-trifluoro-2-oxohexanamide
PubChem CID59547309
Molecular FormulaC13H21F3N2O2
Molecular Weight294.32 g/mol
Exact Mass294.16
IUPAC Name3-(tert-butylamino)-N-cyclopropyl-6,6,6-trifluoro-2-oxohexanamide
SMILESCC(C)(C)NC(CCC(F)(F)F)C(=O)C(=O)NC1CC1
InChIInChI=1S/C13H21F3N2O2/c1-12(2,3)18-9(6-7-13(14,15)16)10(19)11(20)17-8-4-5-8/h8-9,18H,4-7H2,1-3H3,(H,17,20)
InChIKeyUNXPELWDEWEGDO-UHFFFAOYSA-N
XLogP1.93
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.32
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(tert-butylamino)-N-cyclopropyl-6,6,6-trifluoro-2-oxohexanamide?
The IUPAC name of 3-(tert-butylamino)-N-cyclopropyl-6,6,6-trifluoro-2-oxohexanamide (CID 59547309) is 3-(tert-butylamino)-N-cyclopropyl-6,6,6-trifluoro-2-oxohexanamide.
What is the SMILES notation for 3-(tert-butylamino)-N-cyclopropyl-6,6,6-trifluoro-2-oxohexanamide?
The canonical SMILES for 3-(tert-butylamino)-N-cyclopropyl-6,6,6-trifluoro-2-oxohexanamide is CC(C)(C)NC(CCC(F)(F)F)C(=O)C(=O)NC1CC1.
What is the InChIKey of 3-(tert-butylamino)-N-cyclopropyl-6,6,6-trifluoro-2-oxohexanamide?
The InChIKey is UNXPELWDEWEGDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F3N2O2/c1-12(2,3)18-9(6-7-13(14,15)16)10(19)11(20)17-8-4-5-8/h8-9,18H,4-7H2,1-3H3,(H,17,20).
What are the key properties of 3-(tert-butylamino)-N-cyclopropyl-6,6,6-trifluoro-2-oxohexanamide?
3-(tert-butylamino)-N-cyclopropyl-6,6,6-trifluoro-2-oxohexanamide has a molecular weight of 294.32 g/mol, XLogP of 1.93, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(tert-butylamino)-N-cyclopropyl-6,6,6-trifluoro-2-oxohexanamide is sourced from PubChem (CID 59547309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).