[1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]carbamic acid

C7H11F3N2O3 — CID 87773817

IUPAC[1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]carbamic acid
SMILESCCC(NC(=O)O)C(=O)NCC(F)(F)F
InChIInChI=1S/C7H11F3N2O3/c1-2-4(12-6(14)15)5(13)11-3-7(8,9)10/h4,12H,2-3H2,1H3,(H,11,13)(H,14,15)
InChIKeyPQPYLQJHMJALIS-UHFFFAOYSA-N
MW228.17 g/mol
LogP0.71
Rot. Bonds4

About [1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]carbamic acid

[1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]carbamic acid (PubChem CID 87773817) has the molecular formula C7H11F3N2O3 and a molecular weight of 228.17 g/mol. Its IUPAC name is [1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]carbamic acid.

Molecular Properties

Compound Name[1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]carbamic acid
PubChem CID87773817
Molecular FormulaC7H11F3N2O3
Molecular Weight228.17 g/mol
Exact Mass228.07
IUPAC Name[1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]carbamic acid
SMILESCCC(NC(=O)O)C(=O)NCC(F)(F)F
InChIInChI=1S/C7H11F3N2O3/c1-2-4(12-6(14)15)5(13)11-3-7(8,9)10/h4,12H,2-3H2,1H3,(H,11,13)(H,14,15)
InChIKeyPQPYLQJHMJALIS-UHFFFAOYSA-N
XLogP0.71
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.17
LogP ≤ 50.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]carbamic acid?
The IUPAC name of [1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]carbamic acid (CID 87773817) is [1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]carbamic acid.
What is the SMILES notation for [1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]carbamic acid?
The canonical SMILES for [1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]carbamic acid is CCC(NC(=O)O)C(=O)NCC(F)(F)F.
What is the InChIKey of [1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]carbamic acid?
The InChIKey is PQPYLQJHMJALIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11F3N2O3/c1-2-4(12-6(14)15)5(13)11-3-7(8,9)10/h4,12H,2-3H2,1H3,(H,11,13)(H,14,15).
What are the key properties of [1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]carbamic acid?
[1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]carbamic acid has a molecular weight of 228.17 g/mol, XLogP of 0.71, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]carbamic acid is sourced from PubChem (CID 87773817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).