3-[5-methyl-2-(trifluoromethyl)furan-3-yl]-3-oxopropanenitrile

C9H6F3NO2 — CID 2775642

IUPAC3-[5-methyl-2-(trifluoromethyl)furan-3-yl]-3-oxopropanenitrile
SMILESCc1cc(C(=O)CC#N)c(C(F)(F)F)o1
InChIInChI=1S/C9H6F3NO2/c1-5-4-6(7(14)2-3-13)8(15-5)9(10,11)12/h4H,2H2,1H3
InChIKeyFJIIDKSIRKJEOJ-UHFFFAOYSA-N
MW217.15 g/mol
LogP2.70
Rot. Bonds2

About 3-[5-methyl-2-(trifluoromethyl)furan-3-yl]-3-oxopropanenitrile

3-[5-methyl-2-(trifluoromethyl)furan-3-yl]-3-oxopropanenitrile (PubChem CID 2775642) has the molecular formula C9H6F3NO2 and a molecular weight of 217.15 g/mol. Its IUPAC name is 3-[5-methyl-2-(trifluoromethyl)furan-3-yl]-3-oxopropanenitrile.

Molecular Properties

Compound Name3-[5-methyl-2-(trifluoromethyl)furan-3-yl]-3-oxopropanenitrile
PubChem CID2775642
Molecular FormulaC9H6F3NO2
Molecular Weight217.15 g/mol
Exact Mass217.04
IUPAC Name3-[5-methyl-2-(trifluoromethyl)furan-3-yl]-3-oxopropanenitrile
SMILESCc1cc(C(=O)CC#N)c(C(F)(F)F)o1
InChIInChI=1S/C9H6F3NO2/c1-5-4-6(7(14)2-3-13)8(15-5)9(10,11)12/h4H,2H2,1H3
InChIKeyFJIIDKSIRKJEOJ-UHFFFAOYSA-N
XLogP2.70
TPSA54.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.15
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[5-methyl-2-(trifluoromethyl)furan-3-yl]-3-oxopropanenitrile?
The IUPAC name of 3-[5-methyl-2-(trifluoromethyl)furan-3-yl]-3-oxopropanenitrile (CID 2775642) is 3-[5-methyl-2-(trifluoromethyl)furan-3-yl]-3-oxopropanenitrile.
What is the SMILES notation for 3-[5-methyl-2-(trifluoromethyl)furan-3-yl]-3-oxopropanenitrile?
The canonical SMILES for 3-[5-methyl-2-(trifluoromethyl)furan-3-yl]-3-oxopropanenitrile is Cc1cc(C(=O)CC#N)c(C(F)(F)F)o1.
What is the InChIKey of 3-[5-methyl-2-(trifluoromethyl)furan-3-yl]-3-oxopropanenitrile?
The InChIKey is FJIIDKSIRKJEOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F3NO2/c1-5-4-6(7(14)2-3-13)8(15-5)9(10,11)12/h4H,2H2,1H3.
What are the key properties of 3-[5-methyl-2-(trifluoromethyl)furan-3-yl]-3-oxopropanenitrile?
3-[5-methyl-2-(trifluoromethyl)furan-3-yl]-3-oxopropanenitrile has a molecular weight of 217.15 g/mol, XLogP of 2.70, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-methyl-2-(trifluoromethyl)furan-3-yl]-3-oxopropanenitrile is sourced from PubChem (CID 2775642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).