3-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzonitrile

C17H9Cl2F3N2O — CID 67258238

IUPAC3-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzonitrile
SMILESN#Cc1cccc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)c1
InChIInChI=1S/C17H9Cl2F3N2O/c18-13-5-12(6-14(19)7-13)16(17(20,21)22)8-15(24-25-16)11-3-1-2-10(4-11)9-23/h1-7H,8H2
InChIKeyICDJKQIHTFHYQR-UHFFFAOYSA-N
MW385.17 g/mol
LogP5.45
Rot. Bonds2

About 3-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzonitrile

3-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzonitrile (PubChem CID 67258238) has the molecular formula C17H9Cl2F3N2O and a molecular weight of 385.17 g/mol. Its IUPAC name is 3-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzonitrile.

Molecular Properties

Compound Name3-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzonitrile
PubChem CID67258238
Molecular FormulaC17H9Cl2F3N2O
Molecular Weight385.17 g/mol
Exact Mass384.00
IUPAC Name3-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzonitrile
SMILESN#Cc1cccc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)c1
InChIInChI=1S/C17H9Cl2F3N2O/c18-13-5-12(6-14(19)7-13)16(17(20,21)22)8-15(24-25-16)11-3-1-2-10(4-11)9-23/h1-7H,8H2
InChIKeyICDJKQIHTFHYQR-UHFFFAOYSA-N
XLogP5.45
TPSA45.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.17
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzonitrile?
The IUPAC name of 3-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzonitrile (CID 67258238) is 3-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzonitrile.
What is the SMILES notation for 3-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzonitrile?
The canonical SMILES for 3-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzonitrile is N#Cc1cccc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)c1.
What is the InChIKey of 3-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzonitrile?
The InChIKey is ICDJKQIHTFHYQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9Cl2F3N2O/c18-13-5-12(6-14(19)7-13)16(17(20,21)22)8-15(24-25-16)11-3-1-2-10(4-11)9-23/h1-7H,8H2.
What are the key properties of 3-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzonitrile?
3-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzonitrile has a molecular weight of 385.17 g/mol, XLogP of 5.45, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzonitrile is sourced from PubChem (CID 67258238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).