N-[(1S)-2,2,2-tribromo-1-hydroxyethyl]propanamide

C5H8Br3NO2 — CID 95560516

IUPACN-[(1S)-2,2,2-tribromo-1-hydroxyethyl]propanamide
SMILESCCC(=O)N[C@@H](O)C(Br)(Br)Br
InChIInChI=1S/C5H8Br3NO2/c1-2-3(10)9-4(11)5(6,7)8/h4,11H,2H2,1H3,(H,9,10)/t4-/m0/s1
InChIKeyRYYXOJMOUINZEF-BYPYZUCNSA-N
MW353.84 g/mol
LogP1.67
Rot. Bonds2

About N-[(1S)-2,2,2-tribromo-1-hydroxyethyl]propanamide

N-[(1S)-2,2,2-tribromo-1-hydroxyethyl]propanamide (PubChem CID 95560516) has the molecular formula C5H8Br3NO2 and a molecular weight of 353.84 g/mol. Its IUPAC name is N-[(1S)-2,2,2-tribromo-1-hydroxyethyl]propanamide.

Molecular Properties

Compound NameN-[(1S)-2,2,2-tribromo-1-hydroxyethyl]propanamide
PubChem CID95560516
Molecular FormulaC5H8Br3NO2
Molecular Weight353.84 g/mol
Exact Mass350.81
IUPAC NameN-[(1S)-2,2,2-tribromo-1-hydroxyethyl]propanamide
SMILESCCC(=O)N[C@@H](O)C(Br)(Br)Br
InChIInChI=1S/C5H8Br3NO2/c1-2-3(10)9-4(11)5(6,7)8/h4,11H,2H2,1H3,(H,9,10)/t4-/m0/s1
InChIKeyRYYXOJMOUINZEF-BYPYZUCNSA-N
XLogP1.67
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.84
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

ethyl N-(2,2,2-tribromo-1-hydroxyethyl)carbamate
CID 3284274
1-methyl-3-[(1S)-2,2,2-tribromo-1-hydroxyethyl]urea
CID 95560533
[(1S)-2,2,2-tribromo-1-hydroxyethyl]urea
CID 92533116
N-(1-sulfanylethyl)propanamide
CID 22119628
N-propan-2-ylpropanamide;dihydrochloride
CID 172679019
N-bromopropanamide
CID 15647963
N-(1,3-dihydroxypropan-2-yl)propanamide
CID 20616556
N-(3-oxobutan-2-yl)propanamide
CID 22943760
N-(2-hydroxyhexan-3-yl)propanamide
CID 163591274
N-[(2R)-3-methylpentan-2-yl]propanamide
CID 145216410
2-hydroxy-N-propanoylpropanamide
CID 143049250
methyl (2R,3S)-2-bromo-3-methoxy-2-methylpentanoate
CID 102110965

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2,2,2-tribromo-1-hydroxyethyl]propanamide?
The IUPAC name of N-[(1S)-2,2,2-tribromo-1-hydroxyethyl]propanamide (CID 95560516) is N-[(1S)-2,2,2-tribromo-1-hydroxyethyl]propanamide.
What is the SMILES notation for N-[(1S)-2,2,2-tribromo-1-hydroxyethyl]propanamide?
The canonical SMILES for N-[(1S)-2,2,2-tribromo-1-hydroxyethyl]propanamide is CCC(=O)N[C@@H](O)C(Br)(Br)Br.
What is the InChIKey of N-[(1S)-2,2,2-tribromo-1-hydroxyethyl]propanamide?
The InChIKey is RYYXOJMOUINZEF-BYPYZUCNSA-N. The full InChI is InChI=1S/C5H8Br3NO2/c1-2-3(10)9-4(11)5(6,7)8/h4,11H,2H2,1H3,(H,9,10)/t4-/m0/s1.
What are the key properties of N-[(1S)-2,2,2-tribromo-1-hydroxyethyl]propanamide?
N-[(1S)-2,2,2-tribromo-1-hydroxyethyl]propanamide has a molecular weight of 353.84 g/mol, XLogP of 1.67, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2,2,2-tribromo-1-hydroxyethyl]propanamide is sourced from PubChem (CID 95560516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).