3,3,3-trifluoro-N-[1,1,1,3,3,3-hexafluoro-2-(3-nitroanilino)propan-2-yl]-2-(trifluoromethyl)propanamide

C13H7F12N3O3 — CID 3412012

IUPAC3,3,3-trifluoro-N-[1,1,1,3,3,3-hexafluoro-2-(3-nitroanilino)propan-2-yl]-2-(trifluoromethyl)propanamide
SMILESO=C(NC(Nc1cccc([N+](=O)[O-])c1)(C(F)(F)F)C(F)(F)F)C(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C13H7F12N3O3/c14-9(15,16)7(10(17,18)19)8(29)27-11(12(20,21)22,13(23,24)25)26-5-2-1-3-6(4-5)28(30)31/h1-4,7,26H,(H,27,29)
InChIKeyRWYXBOIOBWXACR-UHFFFAOYSA-N
MW481.19 g/mol
LogP4.68
Rot. Bonds5

About 3,3,3-trifluoro-N-[1,1,1,3,3,3-hexafluoro-2-(3-nitroanilino)propan-2-yl]-2-(trifluoromethyl)propanamide

3,3,3-trifluoro-N-[1,1,1,3,3,3-hexafluoro-2-(3-nitroanilino)propan-2-yl]-2-(trifluoromethyl)propanamide (PubChem CID 3412012) has the molecular formula C13H7F12N3O3 and a molecular weight of 481.19 g/mol. Its IUPAC name is 3,3,3-trifluoro-N-[1,1,1,3,3,3-hexafluoro-2-(3-nitroanilino)propan-2-yl]-2-(trifluoromethyl)propanamide.

Molecular Properties

Compound Name3,3,3-trifluoro-N-[1,1,1,3,3,3-hexafluoro-2-(3-nitroanilino)propan-2-yl]-2-(trifluoromethyl)propanamide
PubChem CID3412012
Molecular FormulaC13H7F12N3O3
Molecular Weight481.19 g/mol
Exact Mass481.03
IUPAC Name3,3,3-trifluoro-N-[1,1,1,3,3,3-hexafluoro-2-(3-nitroanilino)propan-2-yl]-2-(trifluoromethyl)propanamide
SMILESO=C(NC(Nc1cccc([N+](=O)[O-])c1)(C(F)(F)F)C(F)(F)F)C(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C13H7F12N3O3/c14-9(15,16)7(10(17,18)19)8(29)27-11(12(20,21)22,13(23,24)25)26-5-2-1-3-6(4-5)28(30)31/h1-4,7,26H,(H,27,29)
InChIKeyRWYXBOIOBWXACR-UHFFFAOYSA-N
XLogP4.68
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.19
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', '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

1-(3-nitrophenyl)-3-(trifluoromethyl)urea
CID 108865882
N-tert-butyl-2-(3-nitroanilino)propanamide
CID 115573854
3,3,3-trifluoro-2-N-(3-nitrophenyl)propane-1,2-diamine
CID 90052204
methyl 3-chloro-2-hydroxy-4-(3-nitroanilino)-4-oxo-2-(trifluoromethyl)butanoate
CID 5188753
(2R)-N-(3-nitrophenyl)-2-(2,2,2-trifluoroethoxy)propanamide
CID 38925963
N'-(3-nitrophenyl)-N-[4-(trifluoromethyl)phenyl]oxamide
CID 108513404
ethane;N-(3-nitrophenyl)acetamide
CID 90876834
(2S)-2-amino-3,3-dimethyl-N-(3-nitrophenyl)butanamide;hydrochloride
CID 119670754
(2S)-2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)-N-(3-nitrophenyl)propanamide
CID 95240724
(2R)-2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)-N-(3-nitrophenyl)propanamide
CID 95240722
3-(3-nitroanilino)propanoic acid
CID 3428930
N'-(3-fluorophenyl)-N-(3-nitrophenyl)oxamide
CID 108513374

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-N-[1,1,1,3,3,3-hexafluoro-2-(3-nitroanilino)propan-2-yl]-2-(trifluoromethyl)propanamide?
The IUPAC name of 3,3,3-trifluoro-N-[1,1,1,3,3,3-hexafluoro-2-(3-nitroanilino)propan-2-yl]-2-(trifluoromethyl)propanamide (CID 3412012) is 3,3,3-trifluoro-N-[1,1,1,3,3,3-hexafluoro-2-(3-nitroanilino)propan-2-yl]-2-(trifluoromethyl)propanamide.
What is the SMILES notation for 3,3,3-trifluoro-N-[1,1,1,3,3,3-hexafluoro-2-(3-nitroanilino)propan-2-yl]-2-(trifluoromethyl)propanamide?
The canonical SMILES for 3,3,3-trifluoro-N-[1,1,1,3,3,3-hexafluoro-2-(3-nitroanilino)propan-2-yl]-2-(trifluoromethyl)propanamide is O=C(NC(Nc1cccc([N+](=O)[O-])c1)(C(F)(F)F)C(F)(F)F)C(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-N-[1,1,1,3,3,3-hexafluoro-2-(3-nitroanilino)propan-2-yl]-2-(trifluoromethyl)propanamide?
The InChIKey is RWYXBOIOBWXACR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7F12N3O3/c14-9(15,16)7(10(17,18)19)8(29)27-11(12(20,21)22,13(23,24)25)26-5-2-1-3-6(4-5)28(30)31/h1-4,7,26H,(H,27,29).
What are the key properties of 3,3,3-trifluoro-N-[1,1,1,3,3,3-hexafluoro-2-(3-nitroanilino)propan-2-yl]-2-(trifluoromethyl)propanamide?
3,3,3-trifluoro-N-[1,1,1,3,3,3-hexafluoro-2-(3-nitroanilino)propan-2-yl]-2-(trifluoromethyl)propanamide has a molecular weight of 481.19 g/mol, XLogP of 4.68, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-N-[1,1,1,3,3,3-hexafluoro-2-(3-nitroanilino)propan-2-yl]-2-(trifluoromethyl)propanamide is sourced from PubChem (CID 3412012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).