3-propan-2-yl-5,7-bis(trifluoromethyl)-1-benzofuran-2-carbonitrile

C14H9F6NO — CID 168950597

IUPAC3-propan-2-yl-5,7-bis(trifluoromethyl)-1-benzofuran-2-carbonitrile
SMILESCC(C)c1c(C#N)oc2c(C(F)(F)F)cc(C(F)(F)F)cc12
InChIInChI=1S/C14H9F6NO/c1-6(2)11-8-3-7(13(15,16)17)4-9(14(18,19)20)12(8)22-10(11)5-21/h3-4,6H,1-2H3
InChIKeyONPYTBHODWNONW-UHFFFAOYSA-N
MW321.22 g/mol
LogP5.47
Rot. Bonds1

About 3-propan-2-yl-5,7-bis(trifluoromethyl)-1-benzofuran-2-carbonitrile

3-propan-2-yl-5,7-bis(trifluoromethyl)-1-benzofuran-2-carbonitrile (PubChem CID 168950597) has the molecular formula C14H9F6NO and a molecular weight of 321.22 g/mol. Its IUPAC name is 3-propan-2-yl-5,7-bis(trifluoromethyl)-1-benzofuran-2-carbonitrile.

Molecular Properties

Compound Name3-propan-2-yl-5,7-bis(trifluoromethyl)-1-benzofuran-2-carbonitrile
PubChem CID168950597
Molecular FormulaC14H9F6NO
Molecular Weight321.22 g/mol
Exact Mass321.06
IUPAC Name3-propan-2-yl-5,7-bis(trifluoromethyl)-1-benzofuran-2-carbonitrile
SMILESCC(C)c1c(C#N)oc2c(C(F)(F)F)cc(C(F)(F)F)cc12
InChIInChI=1S/C14H9F6NO/c1-6(2)11-8-3-7(13(15,16)17)4-9(14(18,19)20)12(8)22-10(11)5-21/h3-4,6H,1-2H3
InChIKeyONPYTBHODWNONW-UHFFFAOYSA-N
XLogP5.47
TPSA36.93 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.22
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-propan-2-yl-5,7-bis(trifluoromethyl)-1-benzofuran-2-carbonitrile?
The IUPAC name of 3-propan-2-yl-5,7-bis(trifluoromethyl)-1-benzofuran-2-carbonitrile (CID 168950597) is 3-propan-2-yl-5,7-bis(trifluoromethyl)-1-benzofuran-2-carbonitrile.
What is the SMILES notation for 3-propan-2-yl-5,7-bis(trifluoromethyl)-1-benzofuran-2-carbonitrile?
The canonical SMILES for 3-propan-2-yl-5,7-bis(trifluoromethyl)-1-benzofuran-2-carbonitrile is CC(C)c1c(C#N)oc2c(C(F)(F)F)cc(C(F)(F)F)cc12.
What is the InChIKey of 3-propan-2-yl-5,7-bis(trifluoromethyl)-1-benzofuran-2-carbonitrile?
The InChIKey is ONPYTBHODWNONW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F6NO/c1-6(2)11-8-3-7(13(15,16)17)4-9(14(18,19)20)12(8)22-10(11)5-21/h3-4,6H,1-2H3.
What are the key properties of 3-propan-2-yl-5,7-bis(trifluoromethyl)-1-benzofuran-2-carbonitrile?
3-propan-2-yl-5,7-bis(trifluoromethyl)-1-benzofuran-2-carbonitrile has a molecular weight of 321.22 g/mol, XLogP of 5.47, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propan-2-yl-5,7-bis(trifluoromethyl)-1-benzofuran-2-carbonitrile is sourced from PubChem (CID 168950597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).