N-[bromo-[2-chloro-4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]acetamide

C19H12BrCl4F3N2O2 — CID 140559928

IUPACN-[bromo-[2-chloro-4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]acetamide
SMILESCC(=O)NC(Br)c1ccc(C2=NOC(c3cc(Cl)c(Cl)c(Cl)c3)(C(F)(F)F)C2)cc1Cl
InChIInChI=1S/C19H12BrCl4F3N2O2/c1-8(30)28-17(20)11-3-2-9(4-12(11)21)15-7-18(31-29-15,19(25,26)27)10-5-13(22)16(24)14(23)6-10/h2-6,17H,7H2,1H3,(H,28,30)
InChIKeyDGUXXEIXRONMMU-UHFFFAOYSA-N
MW579.03 g/mol
LogP7.41
Rot. Bonds4

About N-[bromo-[2-chloro-4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]acetamide

N-[bromo-[2-chloro-4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]acetamide (PubChem CID 140559928) has the molecular formula C19H12BrCl4F3N2O2 and a molecular weight of 579.03 g/mol. Its IUPAC name is N-[bromo-[2-chloro-4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]acetamide.

Molecular Properties

Compound NameN-[bromo-[2-chloro-4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]acetamide
PubChem CID140559928
Molecular FormulaC19H12BrCl4F3N2O2
Molecular Weight579.03 g/mol
Exact Mass575.88
IUPAC NameN-[bromo-[2-chloro-4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]acetamide
SMILESCC(=O)NC(Br)c1ccc(C2=NOC(c3cc(Cl)c(Cl)c(Cl)c3)(C(F)(F)F)C2)cc1Cl
InChIInChI=1S/C19H12BrCl4F3N2O2/c1-8(30)28-17(20)11-3-2-9(4-12(11)21)15-7-18(31-29-15,19(25,26)27)10-5-13(22)16(24)14(23)6-10/h2-6,17H,7H2,1H3,(H,28,30)
InChIKeyDGUXXEIXRONMMU-UHFFFAOYSA-N
XLogP7.41
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.03
LogP ≤ 57.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

methyl N-[2-methyl-4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzoyl]carbamate
CID 86654471
1-[3-fluoro-3-[4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidin-1-yl]ethanone
CID 56650293
2-methyl-N-(3-methylthietan-3-yl)-4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzamide
CID 89419815
[2-chloro-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methanamine
CID 58468251
(5S)-3-(3-methylphenyl)-5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole
CID 141356805
methyl 1-[4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidine-3-carboxylate
CID 86707795
1-[[2-fluoro-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methylamino]ethanol
CID 123466186
N-[[4-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-chlorophenyl]methyl]-2,2-dibromoacetamide
CID 87183706
[2-bromo-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methanamine
CID 58468240
1-[2-chloro-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-2-methylhydrazine;cyclopropanecarbaldehyde
CID 144772469
N-[2-chloro-4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-N-methyl-2-(2,2,2-trifluoroethylsulfanyl)acetamide
CID 87548270
N-[[2-chloro-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]propanamide
CID 25182822

Frequently Asked Questions

What is the IUPAC name of N-[bromo-[2-chloro-4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]acetamide?
The IUPAC name of N-[bromo-[2-chloro-4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]acetamide (CID 140559928) is N-[bromo-[2-chloro-4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]acetamide.
What is the SMILES notation for N-[bromo-[2-chloro-4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]acetamide?
The canonical SMILES for N-[bromo-[2-chloro-4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]acetamide is CC(=O)NC(Br)c1ccc(C2=NOC(c3cc(Cl)c(Cl)c(Cl)c3)(C(F)(F)F)C2)cc1Cl.
What is the InChIKey of N-[bromo-[2-chloro-4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]acetamide?
The InChIKey is DGUXXEIXRONMMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12BrCl4F3N2O2/c1-8(30)28-17(20)11-3-2-9(4-12(11)21)15-7-18(31-29-15,19(25,26)27)10-5-13(22)16(24)14(23)6-10/h2-6,17H,7H2,1H3,(H,28,30).
What are the key properties of N-[bromo-[2-chloro-4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]acetamide?
N-[bromo-[2-chloro-4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]acetamide has a molecular weight of 579.03 g/mol, XLogP of 7.41, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[bromo-[2-chloro-4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]acetamide is sourced from PubChem (CID 140559928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).