(2S)-2-(2-nitrophenoxy)-N-[3-(trifluoromethyl)phenyl]propanamide

C16H13F3N2O4 — CID 7819322

IUPAC(2S)-2-(2-nitrophenoxy)-N-[3-(trifluoromethyl)phenyl]propanamide
SMILESC[C@H](Oc1ccccc1[N+](=O)[O-])C(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H13F3N2O4/c1-10(25-14-8-3-2-7-13(14)21(23)24)15(22)20-12-6-4-5-11(9-12)16(17,18)19/h2-10H,1H3,(H,20,22)/t10-/m0/s1
InChIKeyPHPKAXSXQIVCPG-JTQLQIEISA-N
MW354.28 g/mol
LogP4.02
Rot. Bonds5

About (2S)-2-(2-nitrophenoxy)-N-[3-(trifluoromethyl)phenyl]propanamide

(2S)-2-(2-nitrophenoxy)-N-[3-(trifluoromethyl)phenyl]propanamide (PubChem CID 7819322) has the molecular formula C16H13F3N2O4 and a molecular weight of 354.28 g/mol. Its IUPAC name is (2S)-2-(2-nitrophenoxy)-N-[3-(trifluoromethyl)phenyl]propanamide.

Molecular Properties

Compound Name(2S)-2-(2-nitrophenoxy)-N-[3-(trifluoromethyl)phenyl]propanamide
PubChem CID7819322
Molecular FormulaC16H13F3N2O4
Molecular Weight354.28 g/mol
Exact Mass354.08
IUPAC Name(2S)-2-(2-nitrophenoxy)-N-[3-(trifluoromethyl)phenyl]propanamide
SMILESC[C@H](Oc1ccccc1[N+](=O)[O-])C(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H13F3N2O4/c1-10(25-14-8-3-2-7-13(14)21(23)24)15(22)20-12-6-4-5-11(9-12)16(17,18)19/h2-10H,1H3,(H,20,22)/t10-/m0/s1
InChIKeyPHPKAXSXQIVCPG-JTQLQIEISA-N
XLogP4.02
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.28
LogP ≤ 54.02
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

2-[(2-nitro-3-pyridinyl)oxy]-N-[3-(trifluoromethyl)phenyl]propanamide
CID 16959128
(2R)-2-(2-methoxyphenoxy)-N-[3-(trifluoromethyl)phenyl]propanamide
CID 40745730
(2R)-2-(2-methylphenoxy)-N-[3-(trifluoromethyl)phenyl]propanamide
CID 1254376
(2S)-N-(3-cyanophenyl)-2-(2-nitrophenoxy)propanamide
CID 7819136
(2R)-N-(4-fluorophenyl)-2-(2-nitrophenoxy)propanamide
CID 7503743
N-(4-acetamidophenyl)-2-(2-nitrophenoxy)propanamide
CID 4810380
(2R)-N-(3,4-dimethylphenyl)-2-(2-nitrophenoxy)propanamide
CID 9205295
[(2S)-1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 2-methyl-3-nitrobenzoate
CID 8710068
(2R)-2-phenoxy-N-[3-(trifluoromethyl)phenyl]propanamide
CID 879678
(2R)-N-(4-methylphenyl)-2-(2-nitrophenoxy)propanamide
CID 7503574
N-(4-chlorophenyl)-2-(2-nitrophenoxy)propanamide
CID 4943658
(2R)-N-(4-iodophenyl)-2-(2-nitrophenoxy)propanamide
CID 9205324

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2-nitrophenoxy)-N-[3-(trifluoromethyl)phenyl]propanamide?
The IUPAC name of (2S)-2-(2-nitrophenoxy)-N-[3-(trifluoromethyl)phenyl]propanamide (CID 7819322) is (2S)-2-(2-nitrophenoxy)-N-[3-(trifluoromethyl)phenyl]propanamide.
What is the SMILES notation for (2S)-2-(2-nitrophenoxy)-N-[3-(trifluoromethyl)phenyl]propanamide?
The canonical SMILES for (2S)-2-(2-nitrophenoxy)-N-[3-(trifluoromethyl)phenyl]propanamide is C[C@H](Oc1ccccc1[N+](=O)[O-])C(=O)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of (2S)-2-(2-nitrophenoxy)-N-[3-(trifluoromethyl)phenyl]propanamide?
The InChIKey is PHPKAXSXQIVCPG-JTQLQIEISA-N. The full InChI is InChI=1S/C16H13F3N2O4/c1-10(25-14-8-3-2-7-13(14)21(23)24)15(22)20-12-6-4-5-11(9-12)16(17,18)19/h2-10H,1H3,(H,20,22)/t10-/m0/s1.
What are the key properties of (2S)-2-(2-nitrophenoxy)-N-[3-(trifluoromethyl)phenyl]propanamide?
(2S)-2-(2-nitrophenoxy)-N-[3-(trifluoromethyl)phenyl]propanamide has a molecular weight of 354.28 g/mol, XLogP of 4.02, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2-nitrophenoxy)-N-[3-(trifluoromethyl)phenyl]propanamide is sourced from PubChem (CID 7819322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).