N-(2-bromo-4-nitrophenyl)-3,3,3-trifluoro-2,2-bis(trifluoromethyl)propanamide

C11H4BrF9N2O3 — CID 22163192

IUPACN-(2-bromo-4-nitrophenyl)-3,3,3-trifluoro-2,2-bis(trifluoromethyl)propanamide
SMILESO=C(Nc1ccc([N+](=O)[O-])cc1Br)C(C(F)(F)F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C11H4BrF9N2O3/c12-5-3-4(23(25)26)1-2-6(5)22-7(24)8(9(13,14)15,10(16,17)18)11(19,20)21/h1-3H,(H,22,24)
InChIKeyULERVLJIEXEVHN-UHFFFAOYSA-N
MW463.05 g/mol
LogP4.97
Rot. Bonds3

About N-(2-bromo-4-nitrophenyl)-3,3,3-trifluoro-2,2-bis(trifluoromethyl)propanamide

N-(2-bromo-4-nitrophenyl)-3,3,3-trifluoro-2,2-bis(trifluoromethyl)propanamide (PubChem CID 22163192) has the molecular formula C11H4BrF9N2O3 and a molecular weight of 463.05 g/mol. Its IUPAC name is N-(2-bromo-4-nitrophenyl)-3,3,3-trifluoro-2,2-bis(trifluoromethyl)propanamide.

Molecular Properties

Compound NameN-(2-bromo-4-nitrophenyl)-3,3,3-trifluoro-2,2-bis(trifluoromethyl)propanamide
PubChem CID22163192
Molecular FormulaC11H4BrF9N2O3
Molecular Weight463.05 g/mol
Exact Mass461.93
IUPAC NameN-(2-bromo-4-nitrophenyl)-3,3,3-trifluoro-2,2-bis(trifluoromethyl)propanamide
SMILESO=C(Nc1ccc([N+](=O)[O-])cc1Br)C(C(F)(F)F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C11H4BrF9N2O3/c12-5-3-4(23(25)26)1-2-6(5)22-7(24)8(9(13,14)15,10(16,17)18)11(19,20)21/h1-3H,(H,22,24)
InChIKeyULERVLJIEXEVHN-UHFFFAOYSA-N
XLogP4.97
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.05
LogP ≤ 54.97
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

N-(2-bromo-4-nitrophenyl)-2,2,3,3,3-pentafluoropropanamide
CID 15402155
N-(2-bromo-4-nitrophenyl)-2-cyano-2,3,3,3-tetrafluoropropanamide
CID 22163208
N-(2-bromo-4-nitrophenyl)-3-methylbut-2-enamide
CID 19177492
2,2,2-trifluoro-N-[4-nitro-2-(trifluoromethyl)phenyl]acetamide
CID 18543314
N-(2-cyano-4-nitrophenyl)-2,3,3,3-tetrafluoro-2-(trifluoromethyl)propanamide
CID 14577518
N-(2-bromo-4-nitrophenyl)-3-methylbutanamide
CID 4604816
3-[(2-bromo-4-nitrophenyl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid
CID 107810900
N-(2,4-dinitrophenyl)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanamide
CID 2748511
N-(2-bromo-4-nitrophenyl)-1-cyanocyclopropane-1-carboxamide
CID 114003676
N-(2-chloro-4-nitrophenyl)-2,2,3,3,4,4,5,5,5-nonafluoropentanamide
CID 3632427
N,N'-bis(2-chloro-5-nitrophenyl)-2,2,3,3-tetrafluorobutanediamide
CID 3519654
2-bromo-N-(2-bromo-4-nitrophenyl)-5-methylbenzamide
CID 81109764

Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-4-nitrophenyl)-3,3,3-trifluoro-2,2-bis(trifluoromethyl)propanamide?
The IUPAC name of N-(2-bromo-4-nitrophenyl)-3,3,3-trifluoro-2,2-bis(trifluoromethyl)propanamide (CID 22163192) is N-(2-bromo-4-nitrophenyl)-3,3,3-trifluoro-2,2-bis(trifluoromethyl)propanamide.
What is the SMILES notation for N-(2-bromo-4-nitrophenyl)-3,3,3-trifluoro-2,2-bis(trifluoromethyl)propanamide?
The canonical SMILES for N-(2-bromo-4-nitrophenyl)-3,3,3-trifluoro-2,2-bis(trifluoromethyl)propanamide is O=C(Nc1ccc([N+](=O)[O-])cc1Br)C(C(F)(F)F)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of N-(2-bromo-4-nitrophenyl)-3,3,3-trifluoro-2,2-bis(trifluoromethyl)propanamide?
The InChIKey is ULERVLJIEXEVHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H4BrF9N2O3/c12-5-3-4(23(25)26)1-2-6(5)22-7(24)8(9(13,14)15,10(16,17)18)11(19,20)21/h1-3H,(H,22,24).
What are the key properties of N-(2-bromo-4-nitrophenyl)-3,3,3-trifluoro-2,2-bis(trifluoromethyl)propanamide?
N-(2-bromo-4-nitrophenyl)-3,3,3-trifluoro-2,2-bis(trifluoromethyl)propanamide has a molecular weight of 463.05 g/mol, XLogP of 4.97, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-4-nitrophenyl)-3,3,3-trifluoro-2,2-bis(trifluoromethyl)propanamide is sourced from PubChem (CID 22163192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).