3-hydroxy-4-nitro-N-propan-2-yl-N-(2,2,2-trifluoroethyl)benzamide

C12H13F3N2O4 — CID 102741649

IUPAC3-hydroxy-4-nitro-N-propan-2-yl-N-(2,2,2-trifluoroethyl)benzamide
SMILESCC(C)N(CC(F)(F)F)C(=O)c1ccc([N+](=O)[O-])c(O)c1
InChIInChI=1S/C12H13F3N2O4/c1-7(2)16(6-12(13,14)15)11(19)8-3-4-9(17(20)21)10(18)5-8/h3-5,7,18H,6H2,1-2H3
InChIKeyFOKHAKSUPKDRNN-UHFFFAOYSA-N
MW306.24 g/mol
LogP2.71
Rot. Bonds4

About 3-hydroxy-4-nitro-N-propan-2-yl-N-(2,2,2-trifluoroethyl)benzamide

3-hydroxy-4-nitro-N-propan-2-yl-N-(2,2,2-trifluoroethyl)benzamide (PubChem CID 102741649) has the molecular formula C12H13F3N2O4 and a molecular weight of 306.24 g/mol. Its IUPAC name is 3-hydroxy-4-nitro-N-propan-2-yl-N-(2,2,2-trifluoroethyl)benzamide.

Molecular Properties

Compound Name3-hydroxy-4-nitro-N-propan-2-yl-N-(2,2,2-trifluoroethyl)benzamide
PubChem CID102741649
Molecular FormulaC12H13F3N2O4
Molecular Weight306.24 g/mol
Exact Mass306.08
IUPAC Name3-hydroxy-4-nitro-N-propan-2-yl-N-(2,2,2-trifluoroethyl)benzamide
SMILESCC(C)N(CC(F)(F)F)C(=O)c1ccc([N+](=O)[O-])c(O)c1
InChIInChI=1S/C12H13F3N2O4/c1-7(2)16(6-12(13,14)15)11(19)8-3-4-9(17(20)21)10(18)5-8/h3-5,7,18H,6H2,1-2H3
InChIKeyFOKHAKSUPKDRNN-UHFFFAOYSA-N
XLogP2.71
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.24
LogP ≤ 52.71
H-Bond Donors ≤ 51
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

4-hydroxy-N-propan-2-yl-N-(2,2,2-trifluoroethyl)benzamide
CID 55009058
N-ethyl-3-hydroxy-N-(1-methoxypropan-2-yl)-4-nitrobenzamide
CID 102741640
3-hydroxy-4-nitro-N-propan-2-yl-N-[2-(1,3-thiazol-2-yl)ethyl]benzamide
CID 84595268
4-bromo-3-methyl-N-propan-2-yl-N-(2,2,2-trifluoroethyl)benzamide
CID 112706112
2-[(3-fluoro-4-nitrobenzoyl)-propan-2-ylamino]acetic acid
CID 62682509
3-amino-4-chloro-N-propan-2-yl-N-(2,2,2-trifluoroethyl)benzamide
CID 60947328
3-hydroxy-N-methyl-4-nitro-N-propylbenzamide
CID 113228241
N-(2-hydroxyethyl)-3-methyl-4-nitro-N-propan-2-ylbenzamide
CID 43573129
3-chloro-N-(2-methylpropyl)-4-nitro-N-propan-2-ylbenzamide
CID 82780952
3-hydroxy-4-nitro-N-[(2S)-1-(2,2,2-trifluoroethoxy)propan-2-yl]benzamide
CID 95044749
methyl 2-[(3-fluoro-4-nitrobenzoyl)-propan-2-ylamino]acetate
CID 62680391
3-hydroxy-N-(3-methylbutyl)-4-nitrobenzamide
CID 27556731

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-nitro-N-propan-2-yl-N-(2,2,2-trifluoroethyl)benzamide?
The IUPAC name of 3-hydroxy-4-nitro-N-propan-2-yl-N-(2,2,2-trifluoroethyl)benzamide (CID 102741649) is 3-hydroxy-4-nitro-N-propan-2-yl-N-(2,2,2-trifluoroethyl)benzamide.
What is the SMILES notation for 3-hydroxy-4-nitro-N-propan-2-yl-N-(2,2,2-trifluoroethyl)benzamide?
The canonical SMILES for 3-hydroxy-4-nitro-N-propan-2-yl-N-(2,2,2-trifluoroethyl)benzamide is CC(C)N(CC(F)(F)F)C(=O)c1ccc([N+](=O)[O-])c(O)c1.
What is the InChIKey of 3-hydroxy-4-nitro-N-propan-2-yl-N-(2,2,2-trifluoroethyl)benzamide?
The InChIKey is FOKHAKSUPKDRNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N2O4/c1-7(2)16(6-12(13,14)15)11(19)8-3-4-9(17(20)21)10(18)5-8/h3-5,7,18H,6H2,1-2H3.
What are the key properties of 3-hydroxy-4-nitro-N-propan-2-yl-N-(2,2,2-trifluoroethyl)benzamide?
3-hydroxy-4-nitro-N-propan-2-yl-N-(2,2,2-trifluoroethyl)benzamide has a molecular weight of 306.24 g/mol, XLogP of 2.71, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-nitro-N-propan-2-yl-N-(2,2,2-trifluoroethyl)benzamide is sourced from PubChem (CID 102741649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).