5-[4-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4,5-dihydro-1,2-oxazol-3-yl]-2-methylsulfanylbenzonitrile

C18H11Cl2F3N2OS — CID 66777553

IUPAC5-[4-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4,5-dihydro-1,2-oxazol-3-yl]-2-methylsulfanylbenzonitrile
SMILESCSc1ccc(C2=NOC(C(F)(F)F)C2c2cc(Cl)cc(Cl)c2)cc1C#N
InChIInChI=1S/C18H11Cl2F3N2OS/c1-27-14-3-2-9(4-11(14)8-24)16-15(17(26-25-16)18(21,22)23)10-5-12(19)7-13(20)6-10/h2-7,15,17H,1H3
InChIKeyFATMBHIYXVPTRU-UHFFFAOYSA-N
MW431.27 g/mol
LogP6.04
Rot. Bonds3

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

5-[4-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4,5-dihydro-1,2-oxazol-3-yl]-2-methylsulfanylbenzonitrile (PubChem CID 66777553) has the molecular formula C18H11Cl2F3N2OS and a molecular weight of 431.27 g/mol. Its IUPAC name is 5-[4-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4,5-dihydro-1,2-oxazol-3-yl]-2-methylsulfanylbenzonitrile.

Molecular Properties

Compound Name5-[4-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4,5-dihydro-1,2-oxazol-3-yl]-2-methylsulfanylbenzonitrile
PubChem CID66777553
Molecular FormulaC18H11Cl2F3N2OS
Molecular Weight431.27 g/mol
Exact Mass429.99
IUPAC Name5-[4-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4,5-dihydro-1,2-oxazol-3-yl]-2-methylsulfanylbenzonitrile
SMILESCSc1ccc(C2=NOC(C(F)(F)F)C2c2cc(Cl)cc(Cl)c2)cc1C#N
InChIInChI=1S/C18H11Cl2F3N2OS/c1-27-14-3-2-9(4-11(14)8-24)16-15(17(26-25-16)18(21,22)23)10-5-12(19)7-13(20)6-10/h2-7,15,17H,1H3
InChIKeyFATMBHIYXVPTRU-UHFFFAOYSA-N
XLogP6.04
TPSA45.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.27
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4,5-dihydro-1,2-oxazol-3-yl]-2-methylsulfanylbenzonitrile?
The IUPAC name of 5-[4-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4,5-dihydro-1,2-oxazol-3-yl]-2-methylsulfanylbenzonitrile (CID 66777553) is 5-[4-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4,5-dihydro-1,2-oxazol-3-yl]-2-methylsulfanylbenzonitrile.
What is the SMILES notation for 5-[4-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4,5-dihydro-1,2-oxazol-3-yl]-2-methylsulfanylbenzonitrile?
The canonical SMILES for 5-[4-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4,5-dihydro-1,2-oxazol-3-yl]-2-methylsulfanylbenzonitrile is CSc1ccc(C2=NOC(C(F)(F)F)C2c2cc(Cl)cc(Cl)c2)cc1C#N.
What is the InChIKey of 5-[4-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4,5-dihydro-1,2-oxazol-3-yl]-2-methylsulfanylbenzonitrile?
The InChIKey is FATMBHIYXVPTRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11Cl2F3N2OS/c1-27-14-3-2-9(4-11(14)8-24)16-15(17(26-25-16)18(21,22)23)10-5-12(19)7-13(20)6-10/h2-7,15,17H,1H3.
What are the key properties of 5-[4-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4,5-dihydro-1,2-oxazol-3-yl]-2-methylsulfanylbenzonitrile?
5-[4-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4,5-dihydro-1,2-oxazol-3-yl]-2-methylsulfanylbenzonitrile has a molecular weight of 431.27 g/mol, XLogP of 6.04, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4,5-dihydro-1,2-oxazol-3-yl]-2-methylsulfanylbenzonitrile is sourced from PubChem (CID 66777553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).