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

C17H12Cl3F4N2O+ — CID 58468230

IUPAC[2-fluoro-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methylazanium
SMILES[NH3+]Cc1cc(C2=NOC(c3cc(Cl)c(Cl)c(Cl)c3)(C(F)(F)F)C2)ccc1F
InChIInChI=1S/C17H11Cl3F4N2O/c18-11-4-10(5-12(19)15(11)20)16(17(22,23)24)6-14(26-27-16)8-1-2-13(21)9(3-8)7-25/h1-5H,6-7,25H2/p+1
InChIKeyZHFLTBDUHJOBDQ-UHFFFAOYSA-O
MW442.65 g/mol
LogP5.11
Rot. Bonds3

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

[2-fluoro-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methylazanium (PubChem CID 58468230) has the molecular formula C17H12Cl3F4N2O+ and a molecular weight of 442.65 g/mol. Its IUPAC name is [2-fluoro-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methylazanium.

Molecular Properties

Compound Name[2-fluoro-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methylazanium
PubChem CID58468230
Molecular FormulaC17H12Cl3F4N2O+
Molecular Weight442.65 g/mol
Exact Mass440.99
IUPAC Name[2-fluoro-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methylazanium
SMILES[NH3+]Cc1cc(C2=NOC(c3cc(Cl)c(Cl)c(Cl)c3)(C(F)(F)F)C2)ccc1F
InChIInChI=1S/C17H11Cl3F4N2O/c18-11-4-10(5-12(19)15(11)20)16(17(22,23)24)6-14(26-27-16)8-1-2-13(21)9(3-8)7-25/h1-5H,6-7,25H2/p+1
InChIKeyZHFLTBDUHJOBDQ-UHFFFAOYSA-O
XLogP5.11
TPSA49.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.65
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [2-fluoro-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methylazanium with MolForge

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Related Compounds

1-[[2-fluoro-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methylamino]ethanol
CID 123466186
[2-chloro-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methanamine
CID 58468251
[2-bromo-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methanamine
CID 58468240
(5S)-3-(3-methylphenyl)-5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole
CID 141356805
3-[3,4-bis(bromomethyl)phenyl]-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole
CID 58200076
5-(3,5-dichlorophenyl)-3-(4-fluoro-3-methylphenyl)-5-(trifluoromethyl)-4H-1,2-oxazole
CID 58223544
[1-[4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]cyclobutyl] thiohypofluorite
CID 123224564
3-(4-chlorophenyl)-5-(3-ethyl-5-methylphenyl)-5-(trifluoromethyl)-4H-1,2-oxazole
CID 173086518
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
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]azetidin-1-yl]ethanone
CID 56650293

Frequently Asked Questions

What is the IUPAC name of [2-fluoro-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methylazanium?
The IUPAC name of [2-fluoro-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methylazanium (CID 58468230) is [2-fluoro-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methylazanium.
What is the SMILES notation for [2-fluoro-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methylazanium?
The canonical SMILES for [2-fluoro-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methylazanium is [NH3+]Cc1cc(C2=NOC(c3cc(Cl)c(Cl)c(Cl)c3)(C(F)(F)F)C2)ccc1F.
What is the InChIKey of [2-fluoro-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methylazanium?
The InChIKey is ZHFLTBDUHJOBDQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H11Cl3F4N2O/c18-11-4-10(5-12(19)15(11)20)16(17(22,23)24)6-14(26-27-16)8-1-2-13(21)9(3-8)7-25/h1-5H,6-7,25H2/p+1.
What are the key properties of [2-fluoro-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methylazanium?
[2-fluoro-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methylazanium has a molecular weight of 442.65 g/mol, XLogP of 5.11, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-fluoro-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methylazanium is sourced from PubChem (CID 58468230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).