[5,5-dimethyl-1-oxo-1-(2,2,2-trifluoroethylamino)hexan-2-yl]carbamic acid

C11H19F3N2O3 — CID 91450598

IUPAC[5,5-dimethyl-1-oxo-1-(2,2,2-trifluoroethylamino)hexan-2-yl]carbamic acid
SMILESCC(C)(C)CCC(NC(=O)O)C(=O)NCC(F)(F)F
InChIInChI=1S/C11H19F3N2O3/c1-10(2,3)5-4-7(16-9(18)19)8(17)15-6-11(12,13)14/h7,16H,4-6H2,1-3H3,(H,15,17)(H,18,19)
InChIKeyLLZIQRVDEROGDI-UHFFFAOYSA-N
MW284.28 g/mol
LogP2.13
Rot. Bonds5

About [5,5-dimethyl-1-oxo-1-(2,2,2-trifluoroethylamino)hexan-2-yl]carbamic acid

[5,5-dimethyl-1-oxo-1-(2,2,2-trifluoroethylamino)hexan-2-yl]carbamic acid (PubChem CID 91450598) has the molecular formula C11H19F3N2O3 and a molecular weight of 284.28 g/mol. Its IUPAC name is [5,5-dimethyl-1-oxo-1-(2,2,2-trifluoroethylamino)hexan-2-yl]carbamic acid.

Molecular Properties

Compound Name[5,5-dimethyl-1-oxo-1-(2,2,2-trifluoroethylamino)hexan-2-yl]carbamic acid
PubChem CID91450598
Molecular FormulaC11H19F3N2O3
Molecular Weight284.28 g/mol
Exact Mass284.13
IUPAC Name[5,5-dimethyl-1-oxo-1-(2,2,2-trifluoroethylamino)hexan-2-yl]carbamic acid
SMILESCC(C)(C)CCC(NC(=O)O)C(=O)NCC(F)(F)F
InChIInChI=1S/C11H19F3N2O3/c1-10(2,3)5-4-7(16-9(18)19)8(17)15-6-11(12,13)14/h7,16H,4-6H2,1-3H3,(H,15,17)(H,18,19)
InChIKeyLLZIQRVDEROGDI-UHFFFAOYSA-N
XLogP2.13
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.28
LogP ≤ 52.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [5,5-dimethyl-1-oxo-1-(2,2,2-trifluoroethylamino)hexan-2-yl]carbamic acid?
The IUPAC name of [5,5-dimethyl-1-oxo-1-(2,2,2-trifluoroethylamino)hexan-2-yl]carbamic acid (CID 91450598) is [5,5-dimethyl-1-oxo-1-(2,2,2-trifluoroethylamino)hexan-2-yl]carbamic acid.
What is the SMILES notation for [5,5-dimethyl-1-oxo-1-(2,2,2-trifluoroethylamino)hexan-2-yl]carbamic acid?
The canonical SMILES for [5,5-dimethyl-1-oxo-1-(2,2,2-trifluoroethylamino)hexan-2-yl]carbamic acid is CC(C)(C)CCC(NC(=O)O)C(=O)NCC(F)(F)F.
What is the InChIKey of [5,5-dimethyl-1-oxo-1-(2,2,2-trifluoroethylamino)hexan-2-yl]carbamic acid?
The InChIKey is LLZIQRVDEROGDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19F3N2O3/c1-10(2,3)5-4-7(16-9(18)19)8(17)15-6-11(12,13)14/h7,16H,4-6H2,1-3H3,(H,15,17)(H,18,19).
What are the key properties of [5,5-dimethyl-1-oxo-1-(2,2,2-trifluoroethylamino)hexan-2-yl]carbamic acid?
[5,5-dimethyl-1-oxo-1-(2,2,2-trifluoroethylamino)hexan-2-yl]carbamic acid has a molecular weight of 284.28 g/mol, XLogP of 2.13, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [5,5-dimethyl-1-oxo-1-(2,2,2-trifluoroethylamino)hexan-2-yl]carbamic acid is sourced from PubChem (CID 91450598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).