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

C17H11Cl4F3N2O — CID 123869524

IUPAC[2-chloro-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]phenyl]methanamine
SMILESNCc1cc(C2=CC(c3cc(Cl)c(Cl)c(Cl)c3)(C(F)(F)F)ON2)ccc1Cl
InChIInChI=1S/C17H11Cl4F3N2O/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/h1-6,26H,7,25H2
InChIKeyVIYFQMUVAFUOIK-UHFFFAOYSA-N
MW458.09 g/mol
LogP6.09
Rot. Bonds3

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

[2-chloro-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]phenyl]methanamine (PubChem CID 123869524) has the molecular formula C17H11Cl4F3N2O and a molecular weight of 458.09 g/mol. Its IUPAC name is [2-chloro-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]phenyl]methanamine.

Molecular Properties

Compound Name[2-chloro-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]phenyl]methanamine
PubChem CID123869524
Molecular FormulaC17H11Cl4F3N2O
Molecular Weight458.09 g/mol
Exact Mass455.96
IUPAC Name[2-chloro-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]phenyl]methanamine
SMILESNCc1cc(C2=CC(c3cc(Cl)c(Cl)c(Cl)c3)(C(F)(F)F)ON2)ccc1Cl
InChIInChI=1S/C17H11Cl4F3N2O/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/h1-6,26H,7,25H2
InChIKeyVIYFQMUVAFUOIK-UHFFFAOYSA-N
XLogP6.09
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.09
LogP ≤ 56.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[[2-fluoro-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]phenyl]methyl]cyclobutanecarboxamide
CID 123244010
3-(3-chloro-4-fluorophenyl)-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazole
CID 91168948
1-[2-chloro-5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]phenyl]-1-methylhydrazine
CID 123861772
4-[5-(3,4-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]benzoic acid
CID 90866235
5-[3-bromo-5-(trifluoromethyl)phenyl]-3-(3-chloro-4-methylphenyl)-5-(trifluoromethyl)-2H-1,2-oxazole
CID 91262077
[2-chloro-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methanamine
CID 58468251
5-(3,5-dichlorophenyl)-3-(3-iodo-4-methylphenyl)-5-(trifluoromethyl)-2H-1,2-oxazole
CID 91546984
N-[2-chloro-5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]phenyl]acetamide
CID 123575198
1-[3-[4-[5-[3,4-dichloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]phenyl]-3-hydroxyazetidin-1-yl]-2-methylpropan-1-one
CID 123872609
3-(3-chloro-4-fluorophenyl)-5-(trifluoromethyl)-5-[3-(trifluoromethyl)phenyl]-2H-1,2-oxazole
CID 90694416
N-tert-butyl-4-[5-(3,4-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]benzamide
CID 91337188
1-[3-[4-[5-[3,4-dichloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]phenyl]azetidin-1-yl]ethanone
CID 123383690

Frequently Asked Questions

What is the IUPAC name of [2-chloro-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]phenyl]methanamine?
The IUPAC name of [2-chloro-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]phenyl]methanamine (CID 123869524) is [2-chloro-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]phenyl]methanamine.
What is the SMILES notation for [2-chloro-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]phenyl]methanamine?
The canonical SMILES for [2-chloro-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]phenyl]methanamine is NCc1cc(C2=CC(c3cc(Cl)c(Cl)c(Cl)c3)(C(F)(F)F)ON2)ccc1Cl.
What is the InChIKey of [2-chloro-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]phenyl]methanamine?
The InChIKey is VIYFQMUVAFUOIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11Cl4F3N2O/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/h1-6,26H,7,25H2.
What are the key properties of [2-chloro-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]phenyl]methanamine?
[2-chloro-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]phenyl]methanamine has a molecular weight of 458.09 g/mol, XLogP of 6.09, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]phenyl]methanamine is sourced from PubChem (CID 123869524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).