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

C18H11Cl2F3N2O3S — CID 23642253

IUPAC5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylsulfonylbenzonitrile
SMILESCS(=O)(=O)c1ccc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1C#N
InChIInChI=1S/C18H11Cl2F3N2O3S/c1-29(26,27)16-3-2-10(4-11(16)9-24)15-8-17(28-25-15,18(21,22)23)12-5-13(19)7-14(20)6-12/h2-7H,8H2,1H3
InChIKeyXVZMGDPZHMVISC-UHFFFAOYSA-N
MW463.26 g/mol
LogP4.85
Rot. Bonds3

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

5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylsulfonylbenzonitrile (PubChem CID 23642253) has the molecular formula C18H11Cl2F3N2O3S and a molecular weight of 463.26 g/mol. Its IUPAC name is 5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylsulfonylbenzonitrile.

Molecular Properties

Compound Name5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylsulfonylbenzonitrile
PubChem CID23642253
Molecular FormulaC18H11Cl2F3N2O3S
Molecular Weight463.26 g/mol
Exact Mass461.98
IUPAC Name5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylsulfonylbenzonitrile
SMILESCS(=O)(=O)c1ccc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1C#N
InChIInChI=1S/C18H11Cl2F3N2O3S/c1-29(26,27)16-3-2-10(4-11(16)9-24)15-8-17(28-25-15,18(21,22)23)12-5-13(19)7-14(20)6-12/h2-7H,8H2,1H3
InChIKeyXVZMGDPZHMVISC-UHFFFAOYSA-N
XLogP4.85
TPSA79.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.26
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylsulfonylbenzonitrile?
The IUPAC name of 5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylsulfonylbenzonitrile (CID 23642253) is 5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylsulfonylbenzonitrile.
What is the SMILES notation for 5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylsulfonylbenzonitrile?
The canonical SMILES for 5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylsulfonylbenzonitrile is CS(=O)(=O)c1ccc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1C#N.
What is the InChIKey of 5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylsulfonylbenzonitrile?
The InChIKey is XVZMGDPZHMVISC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11Cl2F3N2O3S/c1-29(26,27)16-3-2-10(4-11(16)9-24)15-8-17(28-25-15,18(21,22)23)12-5-13(19)7-14(20)6-12/h2-7H,8H2,1H3.
What are the key properties of 5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylsulfonylbenzonitrile?
5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylsulfonylbenzonitrile has a molecular weight of 463.26 g/mol, XLogP of 4.85, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylsulfonylbenzonitrile is sourced from PubChem (CID 23642253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).