(3S)-3-amino-3-[5-(trifluoromethyl)thiophen-3-yl]propanenitrile

C8H7F3N2S — CID 130691687

IUPAC(3S)-3-amino-3-[5-(trifluoromethyl)thiophen-3-yl]propanenitrile
SMILESN#CC[C@H](N)c1csc(C(F)(F)F)c1
InChIInChI=1S/C8H7F3N2S/c9-8(10,11)7-3-5(4-14-7)6(13)1-2-12/h3-4,6H,1,13H2/t6-/m0/s1
InChIKeyJKFJSSRPINSVDI-LURJTMIESA-N
MW220.22 g/mol
LogP2.68
Rot. Bonds2

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

(3S)-3-amino-3-[5-(trifluoromethyl)thiophen-3-yl]propanenitrile (PubChem CID 130691687) has the molecular formula C8H7F3N2S and a molecular weight of 220.22 g/mol. Its IUPAC name is (3S)-3-amino-3-[5-(trifluoromethyl)thiophen-3-yl]propanenitrile.

Molecular Properties

Compound Name(3S)-3-amino-3-[5-(trifluoromethyl)thiophen-3-yl]propanenitrile
PubChem CID130691687
Molecular FormulaC8H7F3N2S
Molecular Weight220.22 g/mol
Exact Mass220.03
IUPAC Name(3S)-3-amino-3-[5-(trifluoromethyl)thiophen-3-yl]propanenitrile
SMILESN#CC[C@H](N)c1csc(C(F)(F)F)c1
InChIInChI=1S/C8H7F3N2S/c9-8(10,11)7-3-5(4-14-7)6(13)1-2-12/h3-4,6H,1,13H2/t6-/m0/s1
InChIKeyJKFJSSRPINSVDI-LURJTMIESA-N
XLogP2.68
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.22
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-3-[5-(trifluoromethyl)thiophen-3-yl]propanenitrile?
The IUPAC name of (3S)-3-amino-3-[5-(trifluoromethyl)thiophen-3-yl]propanenitrile (CID 130691687) is (3S)-3-amino-3-[5-(trifluoromethyl)thiophen-3-yl]propanenitrile.
What is the SMILES notation for (3S)-3-amino-3-[5-(trifluoromethyl)thiophen-3-yl]propanenitrile?
The canonical SMILES for (3S)-3-amino-3-[5-(trifluoromethyl)thiophen-3-yl]propanenitrile is N#CC[C@H](N)c1csc(C(F)(F)F)c1.
What is the InChIKey of (3S)-3-amino-3-[5-(trifluoromethyl)thiophen-3-yl]propanenitrile?
The InChIKey is JKFJSSRPINSVDI-LURJTMIESA-N. The full InChI is InChI=1S/C8H7F3N2S/c9-8(10,11)7-3-5(4-14-7)6(13)1-2-12/h3-4,6H,1,13H2/t6-/m0/s1.
What are the key properties of (3S)-3-amino-3-[5-(trifluoromethyl)thiophen-3-yl]propanenitrile?
(3S)-3-amino-3-[5-(trifluoromethyl)thiophen-3-yl]propanenitrile has a molecular weight of 220.22 g/mol, XLogP of 2.68, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-3-[5-(trifluoromethyl)thiophen-3-yl]propanenitrile is sourced from PubChem (CID 130691687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).