N-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-2-nitrobenzamide

C16H13F3N2O4 — CID 90534706

IUPACN-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-2-nitrobenzamide
SMILESO=C(NCC(O)c1ccc(C(F)(F)F)cc1)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H13F3N2O4/c17-16(18,19)11-7-5-10(6-8-11)14(22)9-20-15(23)12-3-1-2-4-13(12)21(24)25/h1-8,14,22H,9H2,(H,20,23)
InChIKeyUXJXJJYDOHVGHR-UHFFFAOYSA-N
MW354.28 g/mol
LogP3.08
Rot. Bonds5

About N-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-2-nitrobenzamide

N-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-2-nitrobenzamide (PubChem CID 90534706) has the molecular formula C16H13F3N2O4 and a molecular weight of 354.28 g/mol. Its IUPAC name is N-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-2-nitrobenzamide.

Molecular Properties

Compound NameN-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-2-nitrobenzamide
PubChem CID90534706
Molecular FormulaC16H13F3N2O4
Molecular Weight354.28 g/mol
Exact Mass354.08
IUPAC NameN-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-2-nitrobenzamide
SMILESO=C(NCC(O)c1ccc(C(F)(F)F)cc1)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H13F3N2O4/c17-16(18,19)11-7-5-10(6-8-11)14(22)9-20-15(23)12-3-1-2-4-13(12)21(24)25/h1-8,14,22H,9H2,(H,20,23)
InChIKeyUXJXJJYDOHVGHR-UHFFFAOYSA-N
XLogP3.08
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.28
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

N-[(2S)-2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-2-methylbenzamide
CID 95368142
2-nitro-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide
CID 27052911
N-[2-[4-(dimethylamino)phenyl]-2-hydroxyethyl]-2-nitrobenzamide
CID 90581439
N-[2-(3,4-difluorophenyl)-2-hydroxyethyl]-2-nitrobenzamide
CID 55652813
N-(2-hydroxy-2-thiophen-3-ylethyl)-2-nitrobenzamide
CID 90496477
N-(2-hydroxy-2-thiophen-2-ylethyl)-2-nitrobenzamide
CID 90500007
N-[(2R)-2-hydroxy-2-(4-nitrophenyl)ethyl]-3-(trifluoromethyl)benzamide
CID 8961150
N-[(2S)-2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-2-methylsulfanylpyridine-3-carboxamide
CID 95379231
2-nitro-N-[(2R)-2-phenylpropyl]benzamide
CID 679490
N-(2-bromo-2-phenylethyl)-2-nitrobenzamide
CID 114308249
N-(2-amino-2-phenylethyl)-2-nitrobenzamide
CID 63120393
1-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-3-phenylurea
CID 90534946

Frequently Asked Questions

What is the IUPAC name of N-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-2-nitrobenzamide?
The IUPAC name of N-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-2-nitrobenzamide (CID 90534706) is N-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-2-nitrobenzamide.
What is the SMILES notation for N-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-2-nitrobenzamide?
The canonical SMILES for N-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-2-nitrobenzamide is O=C(NCC(O)c1ccc(C(F)(F)F)cc1)c1ccccc1[N+](=O)[O-].
What is the InChIKey of N-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-2-nitrobenzamide?
The InChIKey is UXJXJJYDOHVGHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3N2O4/c17-16(18,19)11-7-5-10(6-8-11)14(22)9-20-15(23)12-3-1-2-4-13(12)21(24)25/h1-8,14,22H,9H2,(H,20,23).
What are the key properties of N-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-2-nitrobenzamide?
N-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-2-nitrobenzamide has a molecular weight of 354.28 g/mol, XLogP of 3.08, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-2-nitrobenzamide is sourced from PubChem (CID 90534706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).