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

C19H12Cl2F6N2O — CID 58223545

IUPACN-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-1,1,1-trifluoropropan-2-imine
SMILESC/C(=N\c1ccc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1)C(F)(F)F
InChIInChI=1S/C19H12Cl2F6N2O/c1-10(18(22,23)24)28-15-4-2-11(3-5-15)16-9-17(30-29-16,19(25,26)27)12-6-13(20)8-14(21)7-12/h2-8H,9H2,1H3/b28-10+
InChIKeyPGVGNTMAXLGIRE-ORBVJSQLSA-N
MW469.21 g/mol
LogP7.23
Rot. Bonds3

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

N-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-1,1,1-trifluoropropan-2-imine (PubChem CID 58223545) has the molecular formula C19H12Cl2F6N2O and a molecular weight of 469.21 g/mol. Its IUPAC name is N-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-1,1,1-trifluoropropan-2-imine.

Molecular Properties

Compound NameN-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-1,1,1-trifluoropropan-2-imine
PubChem CID58223545
Molecular FormulaC19H12Cl2F6N2O
Molecular Weight469.21 g/mol
Exact Mass468.02
IUPAC NameN-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-1,1,1-trifluoropropan-2-imine
SMILESC/C(=N\c1ccc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1)C(F)(F)F
InChIInChI=1S/C19H12Cl2F6N2O/c1-10(18(22,23)24)28-15-4-2-11(3-5-15)16-9-17(30-29-16,19(25,26)27)12-6-13(20)8-14(21)7-12/h2-8H,9H2,1H3/b28-10+
InChIKeyPGVGNTMAXLGIRE-ORBVJSQLSA-N
XLogP7.23
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.21
LogP ≤ 57.23
H-Bond Donors ≤ 50
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)-4H-1,2-oxazol-3-yl]phenyl]-1,1,1-trifluoropropan-2-imine?
The IUPAC name of N-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-1,1,1-trifluoropropan-2-imine (CID 58223545) is N-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-1,1,1-trifluoropropan-2-imine.
What is the SMILES notation for N-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-1,1,1-trifluoropropan-2-imine?
The canonical SMILES for N-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-1,1,1-trifluoropropan-2-imine is C/C(=N\c1ccc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1)C(F)(F)F.
What is the InChIKey of N-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-1,1,1-trifluoropropan-2-imine?
The InChIKey is PGVGNTMAXLGIRE-ORBVJSQLSA-N. The full InChI is InChI=1S/C19H12Cl2F6N2O/c1-10(18(22,23)24)28-15-4-2-11(3-5-15)16-9-17(30-29-16,19(25,26)27)12-6-13(20)8-14(21)7-12/h2-8H,9H2,1H3/b28-10+.
What are the key properties of N-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-1,1,1-trifluoropropan-2-imine?
N-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-1,1,1-trifluoropropan-2-imine has a molecular weight of 469.21 g/mol, XLogP of 7.23, 3 rotatable bonds, 0 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)-4H-1,2-oxazol-3-yl]phenyl]-1,1,1-trifluoropropan-2-imine is sourced from PubChem (CID 58223545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).