(2S)-N-(2,6-difluorophenyl)-2-(2-formyl-4-nitrophenoxy)propanamide

C16H12F2N2O5 — CID 8733285

IUPAC(2S)-N-(2,6-difluorophenyl)-2-(2-formyl-4-nitrophenoxy)propanamide
SMILESC[C@H](Oc1ccc([N+](=O)[O-])cc1C=O)C(=O)Nc1c(F)cccc1F
InChIInChI=1S/C16H12F2N2O5/c1-9(16(22)19-15-12(17)3-2-4-13(15)18)25-14-6-5-11(20(23)24)7-10(14)8-21/h2-9H,1H3,(H,19,22)/t9-/m0/s1
InChIKeyXYXBUARJYXMCRA-VIFPVBQESA-N
MW350.28 g/mol
LogP3.09
Rot. Bonds6

About (2S)-N-(2,6-difluorophenyl)-2-(2-formyl-4-nitrophenoxy)propanamide

(2S)-N-(2,6-difluorophenyl)-2-(2-formyl-4-nitrophenoxy)propanamide (PubChem CID 8733285) has the molecular formula C16H12F2N2O5 and a molecular weight of 350.28 g/mol. Its IUPAC name is (2S)-N-(2,6-difluorophenyl)-2-(2-formyl-4-nitrophenoxy)propanamide.

Molecular Properties

Compound Name(2S)-N-(2,6-difluorophenyl)-2-(2-formyl-4-nitrophenoxy)propanamide
PubChem CID8733285
Molecular FormulaC16H12F2N2O5
Molecular Weight350.28 g/mol
Exact Mass350.07
IUPAC Name(2S)-N-(2,6-difluorophenyl)-2-(2-formyl-4-nitrophenoxy)propanamide
SMILESC[C@H](Oc1ccc([N+](=O)[O-])cc1C=O)C(=O)Nc1c(F)cccc1F
InChIInChI=1S/C16H12F2N2O5/c1-9(16(22)19-15-12(17)3-2-4-13(15)18)25-14-6-5-11(20(23)24)7-10(14)8-21/h2-9H,1H3,(H,19,22)/t9-/m0/s1
InChIKeyXYXBUARJYXMCRA-VIFPVBQESA-N
XLogP3.09
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.28
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2R)-N-(2,5-dimethylphenyl)-2-(2-formyl-4-nitrophenoxy)propanamide
CID 8733164
(2S)-2-(2-formylphenoxy)-N-(2-methoxy-5-nitrophenyl)propanamide
CID 7762594
(2R)-2-(2-fluoro-4-nitrophenoxy)-N-(2-fluorophenyl)propanamide
CID 94535804
(2R)-N-(3-chloro-4-methoxyphenyl)-2-(2-formyl-4-nitrophenoxy)propanamide
CID 8733327
(2S)-2-(2-formyl-4-nitrophenoxy)-N-(2-methoxyethyl)propanamide
CID 8733172
(2R)-2-(2-formyl-4-nitrophenoxy)-N-(2-phenylethyl)propanamide
CID 8733195
(2R)-2-(2-formyl-4-nitrophenoxy)-N-(4-morpholin-4-ylphenyl)propanamide
CID 7990437
2-(2-bromo-4-methylphenoxy)-N-(2,6-difluorophenyl)propanamide
CID 51236277
(2S)-2-(2-methoxy-5-nitrophenoxy)-N-(2,4,6-trimethylphenyl)propanamide
CID 7931851
N-(2,6-difluorophenyl)-2-(2,3-dimethylphenoxy)propanamide
CID 43915329
(2S)-2-(2-chloro-4-nitrophenoxy)-N-(2,4-difluorophenyl)propanamide
CID 8956858
2-(2-cyanophenoxy)-N-(2-fluoro-5-nitrophenyl)propanamide
CID 60528472

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(2,6-difluorophenyl)-2-(2-formyl-4-nitrophenoxy)propanamide?
The IUPAC name of (2S)-N-(2,6-difluorophenyl)-2-(2-formyl-4-nitrophenoxy)propanamide (CID 8733285) is (2S)-N-(2,6-difluorophenyl)-2-(2-formyl-4-nitrophenoxy)propanamide.
What is the SMILES notation for (2S)-N-(2,6-difluorophenyl)-2-(2-formyl-4-nitrophenoxy)propanamide?
The canonical SMILES for (2S)-N-(2,6-difluorophenyl)-2-(2-formyl-4-nitrophenoxy)propanamide is C[C@H](Oc1ccc([N+](=O)[O-])cc1C=O)C(=O)Nc1c(F)cccc1F.
What is the InChIKey of (2S)-N-(2,6-difluorophenyl)-2-(2-formyl-4-nitrophenoxy)propanamide?
The InChIKey is XYXBUARJYXMCRA-VIFPVBQESA-N. The full InChI is InChI=1S/C16H12F2N2O5/c1-9(16(22)19-15-12(17)3-2-4-13(15)18)25-14-6-5-11(20(23)24)7-10(14)8-21/h2-9H,1H3,(H,19,22)/t9-/m0/s1.
What are the key properties of (2S)-N-(2,6-difluorophenyl)-2-(2-formyl-4-nitrophenoxy)propanamide?
(2S)-N-(2,6-difluorophenyl)-2-(2-formyl-4-nitrophenoxy)propanamide has a molecular weight of 350.28 g/mol, XLogP of 3.09, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(2,6-difluorophenyl)-2-(2-formyl-4-nitrophenoxy)propanamide is sourced from PubChem (CID 8733285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).