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

C18H11Cl2F3N2O — CID 68517848

IUPAC2-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]acetonitrile
SMILESN#CCc1ccc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1
InChIInChI=1S/C18H11Cl2F3N2O/c19-14-7-13(8-15(20)9-14)17(18(21,22)23)10-16(25-26-17)12-3-1-11(2-4-12)5-6-24/h1-4,7-9H,5,10H2
InChIKeyHTPCFTOHNSVELT-UHFFFAOYSA-N
MW399.20 g/mol
LogP5.64
Rot. Bonds3

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

2-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]acetonitrile (PubChem CID 68517848) has the molecular formula C18H11Cl2F3N2O and a molecular weight of 399.20 g/mol. Its IUPAC name is 2-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]acetonitrile.

Molecular Properties

Compound Name2-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]acetonitrile
PubChem CID68517848
Molecular FormulaC18H11Cl2F3N2O
Molecular Weight399.20 g/mol
Exact Mass398.02
IUPAC Name2-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]acetonitrile
SMILESN#CCc1ccc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1
InChIInChI=1S/C18H11Cl2F3N2O/c19-14-7-13(8-15(20)9-14)17(18(21,22)23)10-16(25-26-17)12-3-1-11(2-4-12)5-6-24/h1-4,7-9H,5,10H2
InChIKeyHTPCFTOHNSVELT-UHFFFAOYSA-N
XLogP5.64
TPSA45.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.20
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]acetonitrile?
The IUPAC name of 2-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]acetonitrile (CID 68517848) is 2-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]acetonitrile.
What is the SMILES notation for 2-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]acetonitrile?
The canonical SMILES for 2-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]acetonitrile is N#CCc1ccc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1.
What is the InChIKey of 2-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]acetonitrile?
The InChIKey is HTPCFTOHNSVELT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11Cl2F3N2O/c19-14-7-13(8-15(20)9-14)17(18(21,22)23)10-16(25-26-17)12-3-1-11(2-4-12)5-6-24/h1-4,7-9H,5,10H2.
What are the key properties of 2-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]acetonitrile?
2-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]acetonitrile has a molecular weight of 399.20 g/mol, XLogP of 5.64, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]acetonitrile is sourced from PubChem (CID 68517848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).