3-nitro-N-[(1R)-1-phenylethyl]-5-(trifluoromethyl)benzamide

C16H13F3N2O3 — CID 57339440

IUPAC3-nitro-N-[(1R)-1-phenylethyl]-5-(trifluoromethyl)benzamide
SMILESC[C@@H](NC(=O)c1cc([N+](=O)[O-])cc(C(F)(F)F)c1)c1ccccc1
InChIInChI=1S/C16H13F3N2O3/c1-10(11-5-3-2-4-6-11)20-15(22)12-7-13(16(17,18)19)9-14(8-12)21(23)24/h2-10H,1H3,(H,20,22)/t10-/m1/s1
InChIKeyQAAMVEKRZCRHQM-SNVBAGLBSA-N
MW338.29 g/mol
LogP4.10
Rot. Bonds4

About 3-nitro-N-[(1R)-1-phenylethyl]-5-(trifluoromethyl)benzamide

3-nitro-N-[(1R)-1-phenylethyl]-5-(trifluoromethyl)benzamide (PubChem CID 57339440) has the molecular formula C16H13F3N2O3 and a molecular weight of 338.29 g/mol. Its IUPAC name is 3-nitro-N-[(1R)-1-phenylethyl]-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name3-nitro-N-[(1R)-1-phenylethyl]-5-(trifluoromethyl)benzamide
PubChem CID57339440
Molecular FormulaC16H13F3N2O3
Molecular Weight338.29 g/mol
Exact Mass338.09
IUPAC Name3-nitro-N-[(1R)-1-phenylethyl]-5-(trifluoromethyl)benzamide
SMILESC[C@@H](NC(=O)c1cc([N+](=O)[O-])cc(C(F)(F)F)c1)c1ccccc1
InChIInChI=1S/C16H13F3N2O3/c1-10(11-5-3-2-4-6-11)20-15(22)12-7-13(16(17,18)19)9-14(8-12)21(23)24/h2-10H,1H3,(H,20,22)/t10-/m1/s1
InChIKeyQAAMVEKRZCRHQM-SNVBAGLBSA-N
XLogP4.10
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.29
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

(R)-(-)-N-(3,5-Dinitrobenzoyl)-alpha-phenylethylamine
CID 2794133
3-(4-Fluoroanilino)-1-(3-nitrophenyl)-1-propanone
CID 580285
2-nitro-N-(2-phenylethyl)benzamide
CID 720792
4'-Fluoro-3-nitrobenzanilide
CID 765293
N-[2-(1-benzylpiperidin-4-yl)ethyl]-3-nitrobenzamide hydrochloride
CID 14783868
2-chloro-5-nitro-N-(1-phenylpropan-2-yl)benzamide
CID 3706142
N-(cyclohexylmethyl)-3-nitrobenzamide
CID 2989425
4-nitro-N-(2-phenylethyl)benzamide
CID 230117
Benzamide, N-[2-(4-nitrophenyl)ethyl]-
CID 913108
3-nitro-N-(4-phenylbutyl)benzamide
CID 3106540
N-benzyl-3-nitrobenzamide
CID 347075
3,5-dinitro-N-(2-phenylethyl)benzamide
CID 351145

Frequently Asked Questions

What is the IUPAC name of 3-nitro-N-[(1R)-1-phenylethyl]-5-(trifluoromethyl)benzamide?
The IUPAC name of 3-nitro-N-[(1R)-1-phenylethyl]-5-(trifluoromethyl)benzamide (CID 57339440) is 3-nitro-N-[(1R)-1-phenylethyl]-5-(trifluoromethyl)benzamide.
What is the SMILES notation for 3-nitro-N-[(1R)-1-phenylethyl]-5-(trifluoromethyl)benzamide?
The canonical SMILES for 3-nitro-N-[(1R)-1-phenylethyl]-5-(trifluoromethyl)benzamide is C[C@@H](NC(=O)c1cc([N+](=O)[O-])cc(C(F)(F)F)c1)c1ccccc1.
What is the InChIKey of 3-nitro-N-[(1R)-1-phenylethyl]-5-(trifluoromethyl)benzamide?
The InChIKey is QAAMVEKRZCRHQM-SNVBAGLBSA-N. The full InChI is InChI=1S/C16H13F3N2O3/c1-10(11-5-3-2-4-6-11)20-15(22)12-7-13(16(17,18)19)9-14(8-12)21(23)24/h2-10H,1H3,(H,20,22)/t10-/m1/s1.
What are the key properties of 3-nitro-N-[(1R)-1-phenylethyl]-5-(trifluoromethyl)benzamide?
3-nitro-N-[(1R)-1-phenylethyl]-5-(trifluoromethyl)benzamide has a molecular weight of 338.29 g/mol, XLogP of 4.10, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-N-[(1R)-1-phenylethyl]-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 57339440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).