2-bromo-N-[4-chloro-2-[hydroxy(oxido)amino]phenyl]-3,3,3-trifluoro-2-(trifluoromethyl)propanamide

C10H5BrClF6N2O3- — CID 163149607

IUPAC2-bromo-N-[4-chloro-2-[hydroxy(oxido)amino]phenyl]-3,3,3-trifluoro-2-(trifluoromethyl)propanamide
SMILESO=C(Nc1ccc(Cl)cc1N([O-])O)C(Br)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C10H5BrClF6N2O3/c11-8(9(13,14)15,10(16,17)18)7(21)19-5-2-1-4(12)3-6(5)20(22)23/h1-3,22H,(H,19,21)/q-1
InChIKeyCRBQPABHESUPFS-UHFFFAOYSA-N
MW430.51 g/mol
LogP4.23
Rot. Bonds3

About 2-bromo-N-[4-chloro-2-[hydroxy(oxido)amino]phenyl]-3,3,3-trifluoro-2-(trifluoromethyl)propanamide

2-bromo-N-[4-chloro-2-[hydroxy(oxido)amino]phenyl]-3,3,3-trifluoro-2-(trifluoromethyl)propanamide (PubChem CID 163149607) has the molecular formula C10H5BrClF6N2O3- and a molecular weight of 430.51 g/mol. Its IUPAC name is 2-bromo-N-[4-chloro-2-[hydroxy(oxido)amino]phenyl]-3,3,3-trifluoro-2-(trifluoromethyl)propanamide.

Molecular Properties

Compound Name2-bromo-N-[4-chloro-2-[hydroxy(oxido)amino]phenyl]-3,3,3-trifluoro-2-(trifluoromethyl)propanamide
PubChem CID163149607
Molecular FormulaC10H5BrClF6N2O3-
Molecular Weight430.51 g/mol
Exact Mass428.91
IUPAC Name2-bromo-N-[4-chloro-2-[hydroxy(oxido)amino]phenyl]-3,3,3-trifluoro-2-(trifluoromethyl)propanamide
SMILESO=C(Nc1ccc(Cl)cc1N([O-])O)C(Br)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C10H5BrClF6N2O3/c11-8(9(13,14)15,10(16,17)18)7(21)19-5-2-1-4(12)3-6(5)20(22)23/h1-3,22H,(H,19,21)/q-1
InChIKeyCRBQPABHESUPFS-UHFFFAOYSA-N
XLogP4.23
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.51
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[4-chloro-2-[hydroxy(oxido)amino]phenyl]-2,2,2-trifluoroacetamide
CID 163133531
N-[4-chloro-2-[hydroxy(oxido)amino]phenyl]-2,2-bis(trifluoromethyl)butanamide
CID 163183109
N-[4-chloro-2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)phenyl]-2,2,3,3,4,4,4-heptafluorobutanamide
CID 91725178
N-(2-amino-4-chlorophenyl)-2,2,2-trifluoroacetamide
CID 14399786
N-[4-chloro-2-(trifluoromethyl)phenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide
CID 22287302
5-chloro-2-[[2-chloro-3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]amino]-N-hydroxybenzeneamine oxide
CID 163154723
N-[2-(dihydroxyamino)-4-(dioxidoamino)phenyl]-2,2,2-trifluoroacetamide
CID 163147693
N-[2-(dihydroxyamino)-4-(dioxidoamino)phenyl]-3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propanamide
CID 163154528
N-(2-bromo-4-chlorophenyl)-2-cyano-2-methylpropanamide
CID 81028368
N-(5-chloro-2-iodophenyl)-2,2,2-trifluoroacetamide
CID 87693092
3-chloro-N-(4-chloro-2-methylphenyl)-4-[(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)amino]benzamide
CID 90468953
N-(4-chloro-2-iodophenyl)-2,2,3,3-tetrafluoropropanamide
CID 103766915

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[4-chloro-2-[hydroxy(oxido)amino]phenyl]-3,3,3-trifluoro-2-(trifluoromethyl)propanamide?
The IUPAC name of 2-bromo-N-[4-chloro-2-[hydroxy(oxido)amino]phenyl]-3,3,3-trifluoro-2-(trifluoromethyl)propanamide (CID 163149607) is 2-bromo-N-[4-chloro-2-[hydroxy(oxido)amino]phenyl]-3,3,3-trifluoro-2-(trifluoromethyl)propanamide.
What is the SMILES notation for 2-bromo-N-[4-chloro-2-[hydroxy(oxido)amino]phenyl]-3,3,3-trifluoro-2-(trifluoromethyl)propanamide?
The canonical SMILES for 2-bromo-N-[4-chloro-2-[hydroxy(oxido)amino]phenyl]-3,3,3-trifluoro-2-(trifluoromethyl)propanamide is O=C(Nc1ccc(Cl)cc1N([O-])O)C(Br)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 2-bromo-N-[4-chloro-2-[hydroxy(oxido)amino]phenyl]-3,3,3-trifluoro-2-(trifluoromethyl)propanamide?
The InChIKey is CRBQPABHESUPFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5BrClF6N2O3/c11-8(9(13,14)15,10(16,17)18)7(21)19-5-2-1-4(12)3-6(5)20(22)23/h1-3,22H,(H,19,21)/q-1.
What are the key properties of 2-bromo-N-[4-chloro-2-[hydroxy(oxido)amino]phenyl]-3,3,3-trifluoro-2-(trifluoromethyl)propanamide?
2-bromo-N-[4-chloro-2-[hydroxy(oxido)amino]phenyl]-3,3,3-trifluoro-2-(trifluoromethyl)propanamide has a molecular weight of 430.51 g/mol, XLogP of 4.23, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[4-chloro-2-[hydroxy(oxido)amino]phenyl]-3,3,3-trifluoro-2-(trifluoromethyl)propanamide is sourced from PubChem (CID 163149607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).