3-amino-3-[5-(trifluoromethyl)furan-3-yl]propanenitrile

C8H7F3N2O — CID 130000762

IUPAC3-amino-3-[5-(trifluoromethyl)furan-3-yl]propanenitrile
SMILESN#CCC(N)c1coc(C(F)(F)F)c1
InChIInChI=1S/C8H7F3N2O/c9-8(10,11)7-3-5(4-14-7)6(13)1-2-12/h3-4,6H,1,13H2
InChIKeyIXHLWYSOOZTPTR-UHFFFAOYSA-N
MW204.15 g/mol
LogP2.21
Rot. Bonds2

About 3-amino-3-[5-(trifluoromethyl)furan-3-yl]propanenitrile

3-amino-3-[5-(trifluoromethyl)furan-3-yl]propanenitrile (PubChem CID 130000762) has the molecular formula C8H7F3N2O and a molecular weight of 204.15 g/mol. Its IUPAC name is 3-amino-3-[5-(trifluoromethyl)furan-3-yl]propanenitrile.

Molecular Properties

Compound Name3-amino-3-[5-(trifluoromethyl)furan-3-yl]propanenitrile
PubChem CID130000762
Molecular FormulaC8H7F3N2O
Molecular Weight204.15 g/mol
Exact Mass204.05
IUPAC Name3-amino-3-[5-(trifluoromethyl)furan-3-yl]propanenitrile
SMILESN#CCC(N)c1coc(C(F)(F)F)c1
InChIInChI=1S/C8H7F3N2O/c9-8(10,11)7-3-5(4-14-7)6(13)1-2-12/h3-4,6H,1,13H2
InChIKeyIXHLWYSOOZTPTR-UHFFFAOYSA-N
XLogP2.21
TPSA62.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.15
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-amino-3-[5-(trifluoromethyl)furan-3-yl]propanenitrile?
The IUPAC name of 3-amino-3-[5-(trifluoromethyl)furan-3-yl]propanenitrile (CID 130000762) is 3-amino-3-[5-(trifluoromethyl)furan-3-yl]propanenitrile.
What is the SMILES notation for 3-amino-3-[5-(trifluoromethyl)furan-3-yl]propanenitrile?
The canonical SMILES for 3-amino-3-[5-(trifluoromethyl)furan-3-yl]propanenitrile is N#CCC(N)c1coc(C(F)(F)F)c1.
What is the InChIKey of 3-amino-3-[5-(trifluoromethyl)furan-3-yl]propanenitrile?
The InChIKey is IXHLWYSOOZTPTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7F3N2O/c9-8(10,11)7-3-5(4-14-7)6(13)1-2-12/h3-4,6H,1,13H2.
What are the key properties of 3-amino-3-[5-(trifluoromethyl)furan-3-yl]propanenitrile?
3-amino-3-[5-(trifluoromethyl)furan-3-yl]propanenitrile has a molecular weight of 204.15 g/mol, XLogP of 2.21, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-[5-(trifluoromethyl)furan-3-yl]propanenitrile is sourced from PubChem (CID 130000762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).