3-hydroxy-4-nitro-N-[(2S)-1-(2,2,2-trifluoroethoxy)propan-2-yl]benzamide

C12H13F3N2O5 — CID 95044749

IUPAC3-hydroxy-4-nitro-N-[(2S)-1-(2,2,2-trifluoroethoxy)propan-2-yl]benzamide
SMILESC[C@@H](COCC(F)(F)F)NC(=O)c1ccc([N+](=O)[O-])c(O)c1
InChIInChI=1S/C12H13F3N2O5/c1-7(5-22-6-12(13,14)15)16-11(19)8-2-3-9(17(20)21)10(18)4-8/h2-4,7,18H,5-6H2,1H3,(H,16,19)/t7-/m0/s1
InChIKeyGDFFJRDTUPGTIT-ZETCQYMHSA-N
MW322.24 g/mol
LogP2.00
Rot. Bonds6

About 3-hydroxy-4-nitro-N-[(2S)-1-(2,2,2-trifluoroethoxy)propan-2-yl]benzamide

3-hydroxy-4-nitro-N-[(2S)-1-(2,2,2-trifluoroethoxy)propan-2-yl]benzamide (PubChem CID 95044749) has the molecular formula C12H13F3N2O5 and a molecular weight of 322.24 g/mol. Its IUPAC name is 3-hydroxy-4-nitro-N-[(2S)-1-(2,2,2-trifluoroethoxy)propan-2-yl]benzamide.

Molecular Properties

Compound Name3-hydroxy-4-nitro-N-[(2S)-1-(2,2,2-trifluoroethoxy)propan-2-yl]benzamide
PubChem CID95044749
Molecular FormulaC12H13F3N2O5
Molecular Weight322.24 g/mol
Exact Mass322.08
IUPAC Name3-hydroxy-4-nitro-N-[(2S)-1-(2,2,2-trifluoroethoxy)propan-2-yl]benzamide
SMILESC[C@@H](COCC(F)(F)F)NC(=O)c1ccc([N+](=O)[O-])c(O)c1
InChIInChI=1S/C12H13F3N2O5/c1-7(5-22-6-12(13,14)15)16-11(19)8-2-3-9(17(20)21)10(18)4-8/h2-4,7,18H,5-6H2,1H3,(H,16,19)/t7-/m0/s1
InChIKeyGDFFJRDTUPGTIT-ZETCQYMHSA-N
XLogP2.00
TPSA101.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.24
LogP ≤ 52.00
H-Bond Donors ≤ 52
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

3-hydroxy-4-nitro-N-pent-4-en-2-ylbenzamide
CID 113237672
N-[(2R)-1-(2,2,2-trifluoroethoxy)propan-2-yl]-3H-benzimidazole-5-carboxamide
CID 94798374
5-bromo-2-hydroxy-N-[1-(2,2,2-trifluoroethoxy)propan-2-yl]benzamide
CID 47456163
4-chloro-3-nitro-N-(4,4,4-trifluorobutan-2-yl)benzamide
CID 104855063
4-bromo-3-nitro-N-(4,4,4-trifluorobutan-2-yl)benzamide
CID 104854996
3-hydroxy-N-[(2S,4R)-4-hydroxy-4-thiophen-2-ylbutan-2-yl]-4-nitrobenzamide
CID 124597022
4-hydroxy-N-(4-methoxy-4-methylpentan-2-yl)-3-nitrobenzamide
CID 102561314
3-hydroxy-N-(3-methylbutyl)-4-nitrobenzamide
CID 27556731
3-hydroxy-4-nitro-N-propan-2-yl-N-(2,2,2-trifluoroethyl)benzamide
CID 102741649
3-hydroxy-4-nitro-N-(1-pyridin-4-ylethyl)benzamide
CID 18231117
N-(1-chloropropan-2-yl)-3-methoxy-4-nitrobenzamide
CID 104784784
N-[1-(4-bromophenyl)ethyl]-3-hydroxy-4-nitrobenzamide
CID 24544683

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-nitro-N-[(2S)-1-(2,2,2-trifluoroethoxy)propan-2-yl]benzamide?
The IUPAC name of 3-hydroxy-4-nitro-N-[(2S)-1-(2,2,2-trifluoroethoxy)propan-2-yl]benzamide (CID 95044749) is 3-hydroxy-4-nitro-N-[(2S)-1-(2,2,2-trifluoroethoxy)propan-2-yl]benzamide.
What is the SMILES notation for 3-hydroxy-4-nitro-N-[(2S)-1-(2,2,2-trifluoroethoxy)propan-2-yl]benzamide?
The canonical SMILES for 3-hydroxy-4-nitro-N-[(2S)-1-(2,2,2-trifluoroethoxy)propan-2-yl]benzamide is C[C@@H](COCC(F)(F)F)NC(=O)c1ccc([N+](=O)[O-])c(O)c1.
What is the InChIKey of 3-hydroxy-4-nitro-N-[(2S)-1-(2,2,2-trifluoroethoxy)propan-2-yl]benzamide?
The InChIKey is GDFFJRDTUPGTIT-ZETCQYMHSA-N. The full InChI is InChI=1S/C12H13F3N2O5/c1-7(5-22-6-12(13,14)15)16-11(19)8-2-3-9(17(20)21)10(18)4-8/h2-4,7,18H,5-6H2,1H3,(H,16,19)/t7-/m0/s1.
What are the key properties of 3-hydroxy-4-nitro-N-[(2S)-1-(2,2,2-trifluoroethoxy)propan-2-yl]benzamide?
3-hydroxy-4-nitro-N-[(2S)-1-(2,2,2-trifluoroethoxy)propan-2-yl]benzamide has a molecular weight of 322.24 g/mol, XLogP of 2.00, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-nitro-N-[(2S)-1-(2,2,2-trifluoroethoxy)propan-2-yl]benzamide is sourced from PubChem (CID 95044749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).