N-[(2S)-1-amino-3-oxopropan-2-yl]-4,4,4-trifluorobutanamide

C7H11F3N2O2 — CID 130277367

IUPACN-[(2S)-1-amino-3-oxopropan-2-yl]-4,4,4-trifluorobutanamide
SMILESNC[C@@H](C=O)NC(=O)CCC(F)(F)F
InChIInChI=1S/C7H11F3N2O2/c8-7(9,10)2-1-6(14)12-5(3-11)4-13/h4-5H,1-3,11H2,(H,12,14)/t5-/m0/s1
InChIKeyDTGUVBUCZNCFBS-YFKPBYRVSA-N
MW212.17 g/mol
LogP-0.03
Rot. Bonds5

About N-[(2S)-1-amino-3-oxopropan-2-yl]-4,4,4-trifluorobutanamide

N-[(2S)-1-amino-3-oxopropan-2-yl]-4,4,4-trifluorobutanamide (PubChem CID 130277367) has the molecular formula C7H11F3N2O2 and a molecular weight of 212.17 g/mol. Its IUPAC name is N-[(2S)-1-amino-3-oxopropan-2-yl]-4,4,4-trifluorobutanamide.

Molecular Properties

Compound NameN-[(2S)-1-amino-3-oxopropan-2-yl]-4,4,4-trifluorobutanamide
PubChem CID130277367
Molecular FormulaC7H11F3N2O2
Molecular Weight212.17 g/mol
Exact Mass212.08
IUPAC NameN-[(2S)-1-amino-3-oxopropan-2-yl]-4,4,4-trifluorobutanamide
SMILESNC[C@@H](C=O)NC(=O)CCC(F)(F)F
InChIInChI=1S/C7H11F3N2O2/c8-7(9,10)2-1-6(14)12-5(3-11)4-13/h4-5H,1-3,11H2,(H,12,14)/t5-/m0/s1
InChIKeyDTGUVBUCZNCFBS-YFKPBYRVSA-N
XLogP-0.03
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.17
LogP ≤ 5-0.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-amino-3-oxopropan-2-yl]-4,4,4-trifluorobutanamide?
The IUPAC name of N-[(2S)-1-amino-3-oxopropan-2-yl]-4,4,4-trifluorobutanamide (CID 130277367) is N-[(2S)-1-amino-3-oxopropan-2-yl]-4,4,4-trifluorobutanamide.
What is the SMILES notation for N-[(2S)-1-amino-3-oxopropan-2-yl]-4,4,4-trifluorobutanamide?
The canonical SMILES for N-[(2S)-1-amino-3-oxopropan-2-yl]-4,4,4-trifluorobutanamide is NC[C@@H](C=O)NC(=O)CCC(F)(F)F.
What is the InChIKey of N-[(2S)-1-amino-3-oxopropan-2-yl]-4,4,4-trifluorobutanamide?
The InChIKey is DTGUVBUCZNCFBS-YFKPBYRVSA-N. The full InChI is InChI=1S/C7H11F3N2O2/c8-7(9,10)2-1-6(14)12-5(3-11)4-13/h4-5H,1-3,11H2,(H,12,14)/t5-/m0/s1.
What are the key properties of N-[(2S)-1-amino-3-oxopropan-2-yl]-4,4,4-trifluorobutanamide?
N-[(2S)-1-amino-3-oxopropan-2-yl]-4,4,4-trifluorobutanamide has a molecular weight of 212.17 g/mol, XLogP of -0.03, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-amino-3-oxopropan-2-yl]-4,4,4-trifluorobutanamide is sourced from PubChem (CID 130277367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).