2-fluoro-6-[(3-methylthiophen-2-yl)methylamino]benzonitrile

C13H11FN2S — CID 34014228

IUPAC2-fluoro-6-[(3-methylthiophen-2-yl)methylamino]benzonitrile
SMILESCc1ccsc1CNc1cccc(F)c1C#N
InChIInChI=1S/C13H11FN2S/c1-9-5-6-17-13(9)8-16-12-4-2-3-11(14)10(12)7-15/h2-6,16H,8H2,1H3
InChIKeyKYGAULPNYVINBA-UHFFFAOYSA-N
MW246.31 g/mol
LogP3.68
Rot. Bonds3

About 2-fluoro-6-[(3-methylthiophen-2-yl)methylamino]benzonitrile

2-fluoro-6-[(3-methylthiophen-2-yl)methylamino]benzonitrile (PubChem CID 34014228) has the molecular formula C13H11FN2S and a molecular weight of 246.31 g/mol. Its IUPAC name is 2-fluoro-6-[(3-methylthiophen-2-yl)methylamino]benzonitrile.

Molecular Properties

Compound Name2-fluoro-6-[(3-methylthiophen-2-yl)methylamino]benzonitrile
PubChem CID34014228
Molecular FormulaC13H11FN2S
Molecular Weight246.31 g/mol
Exact Mass246.06
IUPAC Name2-fluoro-6-[(3-methylthiophen-2-yl)methylamino]benzonitrile
SMILESCc1ccsc1CNc1cccc(F)c1C#N
InChIInChI=1S/C13H11FN2S/c1-9-5-6-17-13(9)8-16-12-4-2-3-11(14)10(12)7-15/h2-6,16H,8H2,1H3
InChIKeyKYGAULPNYVINBA-UHFFFAOYSA-N
XLogP3.68
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-6-[(3-methylthiophen-2-yl)methylamino]benzonitrile?
The IUPAC name of 2-fluoro-6-[(3-methylthiophen-2-yl)methylamino]benzonitrile (CID 34014228) is 2-fluoro-6-[(3-methylthiophen-2-yl)methylamino]benzonitrile.
What is the SMILES notation for 2-fluoro-6-[(3-methylthiophen-2-yl)methylamino]benzonitrile?
The canonical SMILES for 2-fluoro-6-[(3-methylthiophen-2-yl)methylamino]benzonitrile is Cc1ccsc1CNc1cccc(F)c1C#N.
What is the InChIKey of 2-fluoro-6-[(3-methylthiophen-2-yl)methylamino]benzonitrile?
The InChIKey is KYGAULPNYVINBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11FN2S/c1-9-5-6-17-13(9)8-16-12-4-2-3-11(14)10(12)7-15/h2-6,16H,8H2,1H3.
What are the key properties of 2-fluoro-6-[(3-methylthiophen-2-yl)methylamino]benzonitrile?
2-fluoro-6-[(3-methylthiophen-2-yl)methylamino]benzonitrile has a molecular weight of 246.31 g/mol, XLogP of 3.68, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-6-[(3-methylthiophen-2-yl)methylamino]benzonitrile is sourced from PubChem (CID 34014228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).