N-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]phenyl]-2,2,2-trifluoroethanimidoyl chloride

C18H9Cl3F6N2O — CID 90711505

IUPACN-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]phenyl]-2,2,2-trifluoroethanimidoyl chloride
SMILESFC(F)(F)/C(Cl)=N/c1ccc(C2=CC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)ON2)cc1
InChIInChI=1S/C18H9Cl3F6N2O/c19-11-5-10(6-12(20)7-11)16(18(25,26)27)8-14(29-30-16)9-1-3-13(4-2-9)28-15(21)17(22,23)24/h1-8,29H/b28-15-
InChIKeyGTXFANYBKKPRTM-MBTHVWNTSA-N
MW489.63 g/mol
LogP7.16
Rot. Bonds3

About N-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]phenyl]-2,2,2-trifluoroethanimidoyl chloride

N-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]phenyl]-2,2,2-trifluoroethanimidoyl chloride (PubChem CID 90711505) has the molecular formula C18H9Cl3F6N2O and a molecular weight of 489.63 g/mol. Its IUPAC name is N-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]phenyl]-2,2,2-trifluoroethanimidoyl chloride.

Molecular Properties

Compound NameN-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]phenyl]-2,2,2-trifluoroethanimidoyl chloride
PubChem CID90711505
Molecular FormulaC18H9Cl3F6N2O
Molecular Weight489.63 g/mol
Exact Mass487.97
IUPAC NameN-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]phenyl]-2,2,2-trifluoroethanimidoyl chloride
SMILESFC(F)(F)/C(Cl)=N/c1ccc(C2=CC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)ON2)cc1
InChIInChI=1S/C18H9Cl3F6N2O/c19-11-5-10(6-12(20)7-11)16(18(25,26)27)8-14(29-30-16)9-1-3-13(4-2-9)28-15(21)17(22,23)24/h1-8,29H/b28-15-
InChIKeyGTXFANYBKKPRTM-MBTHVWNTSA-N
XLogP7.16
TPSA33.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.63
LogP ≤ 57.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]phenyl]-2,2,2-trifluoroethanimidoyl chloride?
The IUPAC name of N-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]phenyl]-2,2,2-trifluoroethanimidoyl chloride (CID 90711505) is N-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]phenyl]-2,2,2-trifluoroethanimidoyl chloride.
What is the SMILES notation for N-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]phenyl]-2,2,2-trifluoroethanimidoyl chloride?
The canonical SMILES for N-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]phenyl]-2,2,2-trifluoroethanimidoyl chloride is FC(F)(F)/C(Cl)=N/c1ccc(C2=CC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)ON2)cc1.
What is the InChIKey of N-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]phenyl]-2,2,2-trifluoroethanimidoyl chloride?
The InChIKey is GTXFANYBKKPRTM-MBTHVWNTSA-N. The full InChI is InChI=1S/C18H9Cl3F6N2O/c19-11-5-10(6-12(20)7-11)16(18(25,26)27)8-14(29-30-16)9-1-3-13(4-2-9)28-15(21)17(22,23)24/h1-8,29H/b28-15-.
What are the key properties of N-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]phenyl]-2,2,2-trifluoroethanimidoyl chloride?
N-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]phenyl]-2,2,2-trifluoroethanimidoyl chloride has a molecular weight of 489.63 g/mol, XLogP of 7.16, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]phenyl]-2,2,2-trifluoroethanimidoyl chloride is sourced from PubChem (CID 90711505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).