N-[(2R,3R,4S,6R)-6-bromo-3-hydroxy-2-methyl-3-(4-nitrobenzoyl)oxan-4-yl]-2,2,2-trifluoroacetamide

C15H14BrF3N2O6 — CID 57271170

IUPACN-[(2R,3R,4S,6R)-6-bromo-3-hydroxy-2-methyl-3-(4-nitrobenzoyl)oxan-4-yl]-2,2,2-trifluoroacetamide
SMILESC[C@H]1O[C@H](Br)C[C@H](NC(=O)C(F)(F)F)[C@]1(O)C(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H14BrF3N2O6/c1-7-14(24,12(22)8-2-4-9(5-3-8)21(25)26)10(6-11(16)27-7)20-13(23)15(17,18)19/h2-5,7,10-11,24H,6H2,1H3,(H,20,23)/t7-,10+,11+,14+/m1/s1
InChIKeyAIRZBWAHKGSLRW-XVVMBKRBSA-N
MW455.18 g/mol
LogP2.09
Rot. Bonds4

About N-[(2R,3R,4S,6R)-6-bromo-3-hydroxy-2-methyl-3-(4-nitrobenzoyl)oxan-4-yl]-2,2,2-trifluoroacetamide

N-[(2R,3R,4S,6R)-6-bromo-3-hydroxy-2-methyl-3-(4-nitrobenzoyl)oxan-4-yl]-2,2,2-trifluoroacetamide (PubChem CID 57271170) has the molecular formula C15H14BrF3N2O6 and a molecular weight of 455.18 g/mol. Its IUPAC name is N-[(2R,3R,4S,6R)-6-bromo-3-hydroxy-2-methyl-3-(4-nitrobenzoyl)oxan-4-yl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[(2R,3R,4S,6R)-6-bromo-3-hydroxy-2-methyl-3-(4-nitrobenzoyl)oxan-4-yl]-2,2,2-trifluoroacetamide
PubChem CID57271170
Molecular FormulaC15H14BrF3N2O6
Molecular Weight455.18 g/mol
Exact Mass454.00
IUPAC NameN-[(2R,3R,4S,6R)-6-bromo-3-hydroxy-2-methyl-3-(4-nitrobenzoyl)oxan-4-yl]-2,2,2-trifluoroacetamide
SMILESC[C@H]1O[C@H](Br)C[C@H](NC(=O)C(F)(F)F)[C@]1(O)C(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H14BrF3N2O6/c1-7-14(24,12(22)8-2-4-9(5-3-8)21(25)26)10(6-11(16)27-7)20-13(23)15(17,18)19/h2-5,7,10-11,24H,6H2,1H3,(H,20,23)/t7-,10+,11+,14+/m1/s1
InChIKeyAIRZBWAHKGSLRW-XVVMBKRBSA-N
XLogP2.09
TPSA118.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.18
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(2R,3R,4S,6R)-6-chloro-2-methyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] 4-nitrobenzoate
CID 88696217
[(2R,3R,4S,6R)-2-methyl-6-(2-oxoethyl)-4-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] 4-nitrobenzoate
CID 88671305
[(2S,3R,4S)-6-hydroxy-2-methyl-3-[(2S,4S,5S,6S)-6-methyl-5-(4-nitrobenzoyl)oxy-4-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]oxyoxan-4-yl] 4-nitrobenzoate
CID 10699652
2,2,2-trifluoro-N-(4-nitrophenyl)acetamide
CID 616367
4,4,4-trifluoro-1-(4-nitrophenyl)butane-1,3-dione
CID 11065204
[(2R,6S)-2,6-dimethyloxan-4-yl] 4-nitrobenzoate
CID 58498894
4-nitro-N-[(1R)-2,2,2-trichloro-1-hydroxyethyl]benzamide
CID 786413
N'-(2,2-dimethylpropanoyl)-4-nitrobenzohydrazide
CID 4927498
N-[(2S,3S,4S,6S)-6-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]oxy]-2-methyl-3-(4-nitrophenoxy)oxan-4-yl]-2,2,2-trifluoroacetamide
CID 10391104
N-(2,3-dimethylcyclohexyl)-4-nitrobenzamide
CID 3684866
4-nitrobenzoic acid;(1S,6S)-7-oxabicyclo[4.1.0]heptane
CID 21049442
(E)-1-(4-nitrophenyl)-3-(trifluoromethyl)pent-2-en-1-one
CID 170561816

Frequently Asked Questions

What is the IUPAC name of N-[(2R,3R,4S,6R)-6-bromo-3-hydroxy-2-methyl-3-(4-nitrobenzoyl)oxan-4-yl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[(2R,3R,4S,6R)-6-bromo-3-hydroxy-2-methyl-3-(4-nitrobenzoyl)oxan-4-yl]-2,2,2-trifluoroacetamide (CID 57271170) is N-[(2R,3R,4S,6R)-6-bromo-3-hydroxy-2-methyl-3-(4-nitrobenzoyl)oxan-4-yl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[(2R,3R,4S,6R)-6-bromo-3-hydroxy-2-methyl-3-(4-nitrobenzoyl)oxan-4-yl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[(2R,3R,4S,6R)-6-bromo-3-hydroxy-2-methyl-3-(4-nitrobenzoyl)oxan-4-yl]-2,2,2-trifluoroacetamide is C[C@H]1O[C@H](Br)C[C@H](NC(=O)C(F)(F)F)[C@]1(O)C(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[(2R,3R,4S,6R)-6-bromo-3-hydroxy-2-methyl-3-(4-nitrobenzoyl)oxan-4-yl]-2,2,2-trifluoroacetamide?
The InChIKey is AIRZBWAHKGSLRW-XVVMBKRBSA-N. The full InChI is InChI=1S/C15H14BrF3N2O6/c1-7-14(24,12(22)8-2-4-9(5-3-8)21(25)26)10(6-11(16)27-7)20-13(23)15(17,18)19/h2-5,7,10-11,24H,6H2,1H3,(H,20,23)/t7-,10+,11+,14+/m1/s1.
What are the key properties of N-[(2R,3R,4S,6R)-6-bromo-3-hydroxy-2-methyl-3-(4-nitrobenzoyl)oxan-4-yl]-2,2,2-trifluoroacetamide?
N-[(2R,3R,4S,6R)-6-bromo-3-hydroxy-2-methyl-3-(4-nitrobenzoyl)oxan-4-yl]-2,2,2-trifluoroacetamide has a molecular weight of 455.18 g/mol, XLogP of 2.09, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3R,4S,6R)-6-bromo-3-hydroxy-2-methyl-3-(4-nitrobenzoyl)oxan-4-yl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 57271170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).