[2-bromo-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methanamine

C17H11BrCl3F3N2O — CID 58468240

IUPAC[2-bromo-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methanamine
SMILESNCc1cc(C2=NOC(c3cc(Cl)c(Cl)c(Cl)c3)(C(F)(F)F)C2)ccc1Br
InChIInChI=1S/C17H11BrCl3F3N2O/c18-11-2-1-8(3-9(11)7-25)14-6-16(27-26-14,17(22,23)24)10-4-12(19)15(21)13(20)5-10/h1-5H,6-7,25H2
InChIKeyALKRPBYLLMLUNZ-UHFFFAOYSA-N
MW502.55 g/mol
LogP6.45
Rot. Bonds3

About [2-bromo-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methanamine

[2-bromo-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methanamine (PubChem CID 58468240) has the molecular formula C17H11BrCl3F3N2O and a molecular weight of 502.55 g/mol. Its IUPAC name is [2-bromo-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methanamine.

Molecular Properties

Compound Name[2-bromo-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methanamine
PubChem CID58468240
Molecular FormulaC17H11BrCl3F3N2O
Molecular Weight502.55 g/mol
Exact Mass499.91
IUPAC Name[2-bromo-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methanamine
SMILESNCc1cc(C2=NOC(c3cc(Cl)c(Cl)c(Cl)c3)(C(F)(F)F)C2)ccc1Br
InChIInChI=1S/C17H11BrCl3F3N2O/c18-11-2-1-8(3-9(11)7-25)14-6-16(27-26-14,17(22,23)24)10-4-12(19)15(21)13(20)5-10/h1-5H,6-7,25H2
InChIKeyALKRPBYLLMLUNZ-UHFFFAOYSA-N
XLogP6.45
TPSA47.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.55
LogP ≤ 56.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

[2-chloro-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methanamine
CID 58468251
[2-fluoro-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methylazanium
CID 58468230
3-(4-bromo-3-methylphenyl)-5-(3,4-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole
CID 87515532
(5S)-3-(3-methylphenyl)-5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole
CID 141356805
1-[[2-fluoro-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methylamino]ethanol
CID 123466186
3-[3,4-bis(bromomethyl)phenyl]-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole
CID 58200076
3-(4-bromo-3-methylphenyl)-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole;4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylaniline
CID 161091904
5-[3,5-bis(trifluoromethyl)phenyl]-3-(4-bromo-3-methylphenyl)-5-(trifluoromethyl)-4H-1,2-oxazole
CID 25157376
[1-[4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]cyclobutyl] thiohypofluorite
CID 123224564
N-[bromo-[2-chloro-4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]acetamide
CID 140559928
1-[3-fluoro-3-[4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]cyclobutyl]-2-methylhydrazine
CID 163743066
1-[2-chloro-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-2-methylhydrazine;cyclopropanecarbaldehyde
CID 144772469

Frequently Asked Questions

What is the IUPAC name of [2-bromo-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methanamine?
The IUPAC name of [2-bromo-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methanamine (CID 58468240) is [2-bromo-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methanamine.
What is the SMILES notation for [2-bromo-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methanamine?
The canonical SMILES for [2-bromo-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methanamine is NCc1cc(C2=NOC(c3cc(Cl)c(Cl)c(Cl)c3)(C(F)(F)F)C2)ccc1Br.
What is the InChIKey of [2-bromo-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methanamine?
The InChIKey is ALKRPBYLLMLUNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11BrCl3F3N2O/c18-11-2-1-8(3-9(11)7-25)14-6-16(27-26-14,17(22,23)24)10-4-12(19)15(21)13(20)5-10/h1-5H,6-7,25H2.
What are the key properties of [2-bromo-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methanamine?
[2-bromo-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methanamine has a molecular weight of 502.55 g/mol, XLogP of 6.45, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-bromo-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methanamine is sourced from PubChem (CID 58468240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).