(2S)-2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)-N-(3-nitrophenyl)propanamide

C12H5F11N2O4 — CID 95240724

IUPAC(2S)-2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)-N-(3-nitrophenyl)propanamide
SMILESO=C(Nc1cccc([N+](=O)[O-])c1)[C@@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H5F11N2O4/c13-8(10(16,17)18,29-12(22,23)9(14,15)11(19,20)21)7(26)24-5-2-1-3-6(4-5)25(27)28/h1-4H,(H,24,26)/t8-/m1/s1
InChIKeyLJHWEPFGLFKBEE-MRVPVSSYSA-N
MW450.16 g/mol
LogP4.57
Rot. Bonds6

About (2S)-2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)-N-(3-nitrophenyl)propanamide

(2S)-2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)-N-(3-nitrophenyl)propanamide (PubChem CID 95240724) has the molecular formula C12H5F11N2O4 and a molecular weight of 450.16 g/mol. Its IUPAC name is (2S)-2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)-N-(3-nitrophenyl)propanamide.

Molecular Properties

Compound Name(2S)-2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)-N-(3-nitrophenyl)propanamide
PubChem CID95240724
Molecular FormulaC12H5F11N2O4
Molecular Weight450.16 g/mol
Exact Mass450.01
IUPAC Name(2S)-2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)-N-(3-nitrophenyl)propanamide
SMILESO=C(Nc1cccc([N+](=O)[O-])c1)[C@@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H5F11N2O4/c13-8(10(16,17)18,29-12(22,23)9(14,15)11(19,20)21)7(26)24-5-2-1-3-6(4-5)25(27)28/h1-4H,(H,24,26)/t8-/m1/s1
InChIKeyLJHWEPFGLFKBEE-MRVPVSSYSA-N
XLogP4.57
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.16
LogP ≤ 54.57
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'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

(2R)-2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)-N-(3-nitrophenyl)propanamide
CID 95240722
(2R)-2,3,3,3-tetrafluoro-2-[(2S)-1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]-N-(3-nitrophenyl)propanamide
CID 97182364
(2S)-2,3,3,3-tetrafluoro-N-(3-fluorophenyl)-2-[(2S)-1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propanamide
CID 98120766
2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)-N-pyridin-3-ylpropanamide
CID 2780518
1-(3-nitrophenyl)-3-(trifluoromethyl)urea
CID 108865882
2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)-N-quinolin-6-ylpropanamide
CID 4585146
ethane;N-(3-nitrophenyl)acetamide
CID 90876834
N-(3-nitrophenyl)-2,2-diphenylpropanamide
CID 766973
N'-(3-nitrophenyl)-N-[4-(trifluoromethyl)phenyl]oxamide
CID 108513404
2-amino-2-methyl-N-(3-nitrophenyl)butanamide
CID 79797596
N'-(3-fluorophenyl)-N-(3-nitrophenyl)oxamide
CID 108513374
2-iodo-N-(3-nitrophenyl)acetamide
CID 12611682

Frequently Asked Questions

What is the IUPAC name of (2S)-2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)-N-(3-nitrophenyl)propanamide?
The IUPAC name of (2S)-2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)-N-(3-nitrophenyl)propanamide (CID 95240724) is (2S)-2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)-N-(3-nitrophenyl)propanamide.
What is the SMILES notation for (2S)-2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)-N-(3-nitrophenyl)propanamide?
The canonical SMILES for (2S)-2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)-N-(3-nitrophenyl)propanamide is O=C(Nc1cccc([N+](=O)[O-])c1)[C@@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F.
What is the InChIKey of (2S)-2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)-N-(3-nitrophenyl)propanamide?
The InChIKey is LJHWEPFGLFKBEE-MRVPVSSYSA-N. The full InChI is InChI=1S/C12H5F11N2O4/c13-8(10(16,17)18,29-12(22,23)9(14,15)11(19,20)21)7(26)24-5-2-1-3-6(4-5)25(27)28/h1-4H,(H,24,26)/t8-/m1/s1.
What are the key properties of (2S)-2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)-N-(3-nitrophenyl)propanamide?
(2S)-2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)-N-(3-nitrophenyl)propanamide has a molecular weight of 450.16 g/mol, XLogP of 4.57, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)-N-(3-nitrophenyl)propanamide is sourced from PubChem (CID 95240724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).