(2R)-2-[(Z)-(4-bromophenyl)methylideneamino]oxy-N-(2,3,4-trifluorophenyl)propanamide

C16H12BrF3N2O2 — CID 7702302

IUPAC(2R)-2-[(Z)-(4-bromophenyl)methylideneamino]oxy-N-(2,3,4-trifluorophenyl)propanamide
SMILESC[C@@H](O/N=C\c1ccc(Br)cc1)C(=O)Nc1ccc(F)c(F)c1F
InChIInChI=1S/C16H12BrF3N2O2/c1-9(24-21-8-10-2-4-11(17)5-3-10)16(23)22-13-7-6-12(18)14(19)15(13)20/h2-9H,1H3,(H,22,23)/b21-8-/t9-/m1/s1
InChIKeyBTKCVUGJBWSHPW-AIQNYSBSSA-N
MW401.18 g/mol
LogP4.24
Rot. Bonds5

About (2R)-2-[(Z)-(4-bromophenyl)methylideneamino]oxy-N-(2,3,4-trifluorophenyl)propanamide

(2R)-2-[(Z)-(4-bromophenyl)methylideneamino]oxy-N-(2,3,4-trifluorophenyl)propanamide (PubChem CID 7702302) has the molecular formula C16H12BrF3N2O2 and a molecular weight of 401.18 g/mol. Its IUPAC name is (2R)-2-[(Z)-(4-bromophenyl)methylideneamino]oxy-N-(2,3,4-trifluorophenyl)propanamide.

Molecular Properties

Compound Name(2R)-2-[(Z)-(4-bromophenyl)methylideneamino]oxy-N-(2,3,4-trifluorophenyl)propanamide
PubChem CID7702302
Molecular FormulaC16H12BrF3N2O2
Molecular Weight401.18 g/mol
Exact Mass400.00
IUPAC Name(2R)-2-[(Z)-(4-bromophenyl)methylideneamino]oxy-N-(2,3,4-trifluorophenyl)propanamide
SMILESC[C@@H](O/N=C\c1ccc(Br)cc1)C(=O)Nc1ccc(F)c(F)c1F
InChIInChI=1S/C16H12BrF3N2O2/c1-9(24-21-8-10-2-4-11(17)5-3-10)16(23)22-13-7-6-12(18)14(19)15(13)20/h2-9H,1H3,(H,22,23)/b21-8-/t9-/m1/s1
InChIKeyBTKCVUGJBWSHPW-AIQNYSBSSA-N
XLogP4.24
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.18
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-[(Z)-(2,3-dimethoxyphenyl)methylideneamino]oxy-N-(2,3,4-trifluorophenyl)propanamide
CID 7704240
(2S)-2-[(Z)-(4-bromophenyl)methylideneamino]oxy-N-(3-methylphenyl)propanamide
CID 7702289
2-methoxy-N-(2,3,4-trifluorophenyl)propanamide
CID 112685527
(2R)-2-[(Z)-(4-chlorophenyl)methylideneamino]oxy-N-(2,5-dichlorophenyl)propanamide
CID 7701109
(2S)-N-(2,4-dichlorophenyl)-2-[(Z)-(4-methylphenyl)methylideneamino]oxypropanamide
CID 7705437
[(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 4-formylbenzoate
CID 7966512
(2S)-N-(5-chloro-2-methoxyphenyl)-2-[(Z)-(4-chlorophenyl)methylideneamino]oxypropanamide
CID 7701090
(2R)-N-(5-chloro-2-methoxyphenyl)-2-[(Z)-(4-chlorophenyl)methylideneamino]oxypropanamide
CID 7701093
(2R)-N-(2,4-dichlorophenyl)-2-[(Z)-(3-fluorophenyl)methylideneamino]oxypropanamide
CID 7704558
(2R)-N-(2-chloro-4-fluorophenyl)-2-[(Z)-[4-(difluoromethoxy)phenyl]methylideneamino]oxypropanamide
CID 7662671
[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 5-bromofuran-2-carboxylate
CID 7716872
(2S)-2-[(Z)-benzylideneamino]oxy-N-phenylpropanamide
CID 7644163

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(Z)-(4-bromophenyl)methylideneamino]oxy-N-(2,3,4-trifluorophenyl)propanamide?
The IUPAC name of (2R)-2-[(Z)-(4-bromophenyl)methylideneamino]oxy-N-(2,3,4-trifluorophenyl)propanamide (CID 7702302) is (2R)-2-[(Z)-(4-bromophenyl)methylideneamino]oxy-N-(2,3,4-trifluorophenyl)propanamide.
What is the SMILES notation for (2R)-2-[(Z)-(4-bromophenyl)methylideneamino]oxy-N-(2,3,4-trifluorophenyl)propanamide?
The canonical SMILES for (2R)-2-[(Z)-(4-bromophenyl)methylideneamino]oxy-N-(2,3,4-trifluorophenyl)propanamide is C[C@@H](O/N=C\c1ccc(Br)cc1)C(=O)Nc1ccc(F)c(F)c1F.
What is the InChIKey of (2R)-2-[(Z)-(4-bromophenyl)methylideneamino]oxy-N-(2,3,4-trifluorophenyl)propanamide?
The InChIKey is BTKCVUGJBWSHPW-AIQNYSBSSA-N. The full InChI is InChI=1S/C16H12BrF3N2O2/c1-9(24-21-8-10-2-4-11(17)5-3-10)16(23)22-13-7-6-12(18)14(19)15(13)20/h2-9H,1H3,(H,22,23)/b21-8-/t9-/m1/s1.
What are the key properties of (2R)-2-[(Z)-(4-bromophenyl)methylideneamino]oxy-N-(2,3,4-trifluorophenyl)propanamide?
(2R)-2-[(Z)-(4-bromophenyl)methylideneamino]oxy-N-(2,3,4-trifluorophenyl)propanamide has a molecular weight of 401.18 g/mol, XLogP of 4.24, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(Z)-(4-bromophenyl)methylideneamino]oxy-N-(2,3,4-trifluorophenyl)propanamide is sourced from PubChem (CID 7702302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).