4-(trifluoromethylsulfanyl)-1,3-benzoxazole-2-carbonitrile

C9H3F3N2OS — CID 119013438

IUPAC4-(trifluoromethylsulfanyl)-1,3-benzoxazole-2-carbonitrile
SMILESN#Cc1nc2c(SC(F)(F)F)cccc2o1
InChIInChI=1S/C9H3F3N2OS/c10-9(11,12)16-6-3-1-2-5-8(6)14-7(4-13)15-5/h1-3H
InChIKeyBVCGOCLBIQTXPA-UHFFFAOYSA-N
MW244.20 g/mol
LogP3.31
Rot. Bonds1

About 4-(trifluoromethylsulfanyl)-1,3-benzoxazole-2-carbonitrile

4-(trifluoromethylsulfanyl)-1,3-benzoxazole-2-carbonitrile (PubChem CID 119013438) has the molecular formula C9H3F3N2OS and a molecular weight of 244.20 g/mol. Its IUPAC name is 4-(trifluoromethylsulfanyl)-1,3-benzoxazole-2-carbonitrile.

Molecular Properties

Compound Name4-(trifluoromethylsulfanyl)-1,3-benzoxazole-2-carbonitrile
PubChem CID119013438
Molecular FormulaC9H3F3N2OS
Molecular Weight244.20 g/mol
Exact Mass243.99
IUPAC Name4-(trifluoromethylsulfanyl)-1,3-benzoxazole-2-carbonitrile
SMILESN#Cc1nc2c(SC(F)(F)F)cccc2o1
InChIInChI=1S/C9H3F3N2OS/c10-9(11,12)16-6-3-1-2-5-8(6)14-7(4-13)15-5/h1-3H
InChIKeyBVCGOCLBIQTXPA-UHFFFAOYSA-N
XLogP3.31
TPSA49.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.20
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(trifluoromethylsulfanyl)-1,3-benzoxazole-2-carbonitrile?
The IUPAC name of 4-(trifluoromethylsulfanyl)-1,3-benzoxazole-2-carbonitrile (CID 119013438) is 4-(trifluoromethylsulfanyl)-1,3-benzoxazole-2-carbonitrile.
What is the SMILES notation for 4-(trifluoromethylsulfanyl)-1,3-benzoxazole-2-carbonitrile?
The canonical SMILES for 4-(trifluoromethylsulfanyl)-1,3-benzoxazole-2-carbonitrile is N#Cc1nc2c(SC(F)(F)F)cccc2o1.
What is the InChIKey of 4-(trifluoromethylsulfanyl)-1,3-benzoxazole-2-carbonitrile?
The InChIKey is BVCGOCLBIQTXPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H3F3N2OS/c10-9(11,12)16-6-3-1-2-5-8(6)14-7(4-13)15-5/h1-3H.
What are the key properties of 4-(trifluoromethylsulfanyl)-1,3-benzoxazole-2-carbonitrile?
4-(trifluoromethylsulfanyl)-1,3-benzoxazole-2-carbonitrile has a molecular weight of 244.20 g/mol, XLogP of 3.31, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(trifluoromethylsulfanyl)-1,3-benzoxazole-2-carbonitrile is sourced from PubChem (CID 119013438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).