3,3,3-trifluoro-2-hydroxy-N-[(2R)-1-hydroxy-1-(4-nitrophenyl)propan-2-yl]propanamide

C12H13F3N2O5 — CID 24861110

IUPAC3,3,3-trifluoro-2-hydroxy-N-[(2R)-1-hydroxy-1-(4-nitrophenyl)propan-2-yl]propanamide
SMILESC[C@@H](NC(=O)C(O)C(F)(F)F)C(O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H13F3N2O5/c1-6(16-11(20)10(19)12(13,14)15)9(18)7-2-4-8(5-3-7)17(21)22/h2-6,9-10,18-19H,1H3,(H,16,20)/t6-,9?,10?/m1/s1
InChIKeyUZGJYPSYJXIHFI-STOUBEHRSA-N
MW322.24 g/mol
LogP1.06
Rot. Bonds5

About 3,3,3-trifluoro-2-hydroxy-N-[(2R)-1-hydroxy-1-(4-nitrophenyl)propan-2-yl]propanamide

3,3,3-trifluoro-2-hydroxy-N-[(2R)-1-hydroxy-1-(4-nitrophenyl)propan-2-yl]propanamide (PubChem CID 24861110) has the molecular formula C12H13F3N2O5 and a molecular weight of 322.24 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-hydroxy-N-[(2R)-1-hydroxy-1-(4-nitrophenyl)propan-2-yl]propanamide.

Molecular Properties

Compound Name3,3,3-trifluoro-2-hydroxy-N-[(2R)-1-hydroxy-1-(4-nitrophenyl)propan-2-yl]propanamide
PubChem CID24861110
Molecular FormulaC12H13F3N2O5
Molecular Weight322.24 g/mol
Exact Mass322.08
IUPAC Name3,3,3-trifluoro-2-hydroxy-N-[(2R)-1-hydroxy-1-(4-nitrophenyl)propan-2-yl]propanamide
SMILESC[C@@H](NC(=O)C(O)C(F)(F)F)C(O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H13F3N2O5/c1-6(16-11(20)10(19)12(13,14)15)9(18)7-2-4-8(5-3-7)17(21)22/h2-6,9-10,18-19H,1H3,(H,16,20)/t6-,9?,10?/m1/s1
InChIKeyUZGJYPSYJXIHFI-STOUBEHRSA-N
XLogP1.06
TPSA112.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.24
LogP ≤ 51.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2,2-dichloro-2-fluoro-N-[3-fluoro-1-hydroxy-1-(4-nitrophenyl)propan-2-yl]acetamide
CID 70536071
(3S,4S)-4-hydroxy-3-methyl-4-(4-nitrophenyl)butan-2-one
CID 101240707
(2R)-N-tert-butyl-2-(4-nitrophenyl)propanamide
CID 966380
2-chloro-N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]propanamide
CID 23275537
2,2-dichloro-N-[(1S,2R)-1-hydroxy-1-(4-nitrophenyl)butan-2-yl]acetamide
CID 59667733
(2S,3R)-3-hydroxy-2-methyl-3-(4-nitrophenyl)propanal
CID 11858496
(1S,2R)-1-hydroxy-2-methyl-1-(4-nitrophenyl)pentan-3-one
CID 102413236
N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]acetamide
CID 4335
N-[(2R)-3-methylbutan-2-yl]-4-nitrobenzamide
CID 92515236
(2S)-2-[[(2R,3S)-2-amino-3-hydroxy-3-(4-nitrophenyl)propanoyl]amino]-N-hydroxy-4-methylpentanamide
CID 44592734
2-chloro-N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-2-hydroxyacetamide
CID 170454742
2,2-dichloro-N-[(1R,2R)-1,3-dihydroxy-1-(4-nitro(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)(1,2,3-13C3)propan-2-yl]acetamide
CID 136985356

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-hydroxy-N-[(2R)-1-hydroxy-1-(4-nitrophenyl)propan-2-yl]propanamide?
The IUPAC name of 3,3,3-trifluoro-2-hydroxy-N-[(2R)-1-hydroxy-1-(4-nitrophenyl)propan-2-yl]propanamide (CID 24861110) is 3,3,3-trifluoro-2-hydroxy-N-[(2R)-1-hydroxy-1-(4-nitrophenyl)propan-2-yl]propanamide.
What is the SMILES notation for 3,3,3-trifluoro-2-hydroxy-N-[(2R)-1-hydroxy-1-(4-nitrophenyl)propan-2-yl]propanamide?
The canonical SMILES for 3,3,3-trifluoro-2-hydroxy-N-[(2R)-1-hydroxy-1-(4-nitrophenyl)propan-2-yl]propanamide is C[C@@H](NC(=O)C(O)C(F)(F)F)C(O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 3,3,3-trifluoro-2-hydroxy-N-[(2R)-1-hydroxy-1-(4-nitrophenyl)propan-2-yl]propanamide?
The InChIKey is UZGJYPSYJXIHFI-STOUBEHRSA-N. The full InChI is InChI=1S/C12H13F3N2O5/c1-6(16-11(20)10(19)12(13,14)15)9(18)7-2-4-8(5-3-7)17(21)22/h2-6,9-10,18-19H,1H3,(H,16,20)/t6-,9?,10?/m1/s1.
What are the key properties of 3,3,3-trifluoro-2-hydroxy-N-[(2R)-1-hydroxy-1-(4-nitrophenyl)propan-2-yl]propanamide?
3,3,3-trifluoro-2-hydroxy-N-[(2R)-1-hydroxy-1-(4-nitrophenyl)propan-2-yl]propanamide has a molecular weight of 322.24 g/mol, XLogP of 1.06, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-hydroxy-N-[(2R)-1-hydroxy-1-(4-nitrophenyl)propan-2-yl]propanamide is sourced from PubChem (CID 24861110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).