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

C18H11Cl2F3N2O — CID 58200108

IUPAC4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzonitrile
SMILESCc1cc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1C#N
InChIInChI=1S/C18H11Cl2F3N2O/c1-10-4-11(2-3-12(10)9-24)16-8-17(26-25-16,18(21,22)23)13-5-14(19)7-15(20)6-13/h2-7H,8H2,1H3
InChIKeySQIKAOZLBNWBIZ-UHFFFAOYSA-N
MW399.20 g/mol
LogP5.76
Rot. Bonds2

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

4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzonitrile (PubChem CID 58200108) has the molecular formula C18H11Cl2F3N2O and a molecular weight of 399.20 g/mol. Its IUPAC name is 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzonitrile.

Molecular Properties

Compound Name4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzonitrile
PubChem CID58200108
Molecular FormulaC18H11Cl2F3N2O
Molecular Weight399.20 g/mol
Exact Mass398.02
IUPAC Name4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzonitrile
SMILESCc1cc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1C#N
InChIInChI=1S/C18H11Cl2F3N2O/c1-10-4-11(2-3-12(10)9-24)16-8-17(26-25-16,18(21,22)23)13-5-14(19)7-15(20)6-13/h2-7H,8H2,1H3
InChIKeySQIKAOZLBNWBIZ-UHFFFAOYSA-N
XLogP5.76
TPSA45.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.20
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzonitrile?
The IUPAC name of 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzonitrile (CID 58200108) is 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzonitrile.
What is the SMILES notation for 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzonitrile?
The canonical SMILES for 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzonitrile is Cc1cc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1C#N.
What is the InChIKey of 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzonitrile?
The InChIKey is SQIKAOZLBNWBIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11Cl2F3N2O/c1-10-4-11(2-3-12(10)9-24)16-8-17(26-25-16,18(21,22)23)13-5-14(19)7-15(20)6-13/h2-7H,8H2,1H3.
What are the key properties of 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzonitrile?
4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzonitrile has a molecular weight of 399.20 g/mol, XLogP of 5.76, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzonitrile is sourced from PubChem (CID 58200108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).