2-fluoro-6-[methyl(1,3-thiazol-4-ylmethyl)amino]benzonitrile

C12H10FN3S — CID 47406299

IUPAC2-fluoro-6-[methyl(1,3-thiazol-4-ylmethyl)amino]benzonitrile
SMILESCN(Cc1cscn1)c1cccc(F)c1C#N
InChIInChI=1S/C12H10FN3S/c1-16(6-9-7-17-8-15-9)12-4-2-3-11(13)10(12)5-14/h2-4,7-8H,6H2,1H3
InChIKeyPOOGULVNZASQRF-UHFFFAOYSA-N
MW247.30 g/mol
LogP2.79
Rot. Bonds3

About 2-fluoro-6-[methyl(1,3-thiazol-4-ylmethyl)amino]benzonitrile

2-fluoro-6-[methyl(1,3-thiazol-4-ylmethyl)amino]benzonitrile (PubChem CID 47406299) has the molecular formula C12H10FN3S and a molecular weight of 247.30 g/mol. Its IUPAC name is 2-fluoro-6-[methyl(1,3-thiazol-4-ylmethyl)amino]benzonitrile.

Molecular Properties

Compound Name2-fluoro-6-[methyl(1,3-thiazol-4-ylmethyl)amino]benzonitrile
PubChem CID47406299
Molecular FormulaC12H10FN3S
Molecular Weight247.30 g/mol
Exact Mass247.06
IUPAC Name2-fluoro-6-[methyl(1,3-thiazol-4-ylmethyl)amino]benzonitrile
SMILESCN(Cc1cscn1)c1cccc(F)c1C#N
InChIInChI=1S/C12H10FN3S/c1-16(6-9-7-17-8-15-9)12-4-2-3-11(13)10(12)5-14/h2-4,7-8H,6H2,1H3
InChIKeyPOOGULVNZASQRF-UHFFFAOYSA-N
XLogP2.79
TPSA39.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-6-[methyl(1,3-thiazol-4-ylmethyl)amino]benzonitrile?
The IUPAC name of 2-fluoro-6-[methyl(1,3-thiazol-4-ylmethyl)amino]benzonitrile (CID 47406299) is 2-fluoro-6-[methyl(1,3-thiazol-4-ylmethyl)amino]benzonitrile.
What is the SMILES notation for 2-fluoro-6-[methyl(1,3-thiazol-4-ylmethyl)amino]benzonitrile?
The canonical SMILES for 2-fluoro-6-[methyl(1,3-thiazol-4-ylmethyl)amino]benzonitrile is CN(Cc1cscn1)c1cccc(F)c1C#N.
What is the InChIKey of 2-fluoro-6-[methyl(1,3-thiazol-4-ylmethyl)amino]benzonitrile?
The InChIKey is POOGULVNZASQRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10FN3S/c1-16(6-9-7-17-8-15-9)12-4-2-3-11(13)10(12)5-14/h2-4,7-8H,6H2,1H3.
What are the key properties of 2-fluoro-6-[methyl(1,3-thiazol-4-ylmethyl)amino]benzonitrile?
2-fluoro-6-[methyl(1,3-thiazol-4-ylmethyl)amino]benzonitrile has a molecular weight of 247.30 g/mol, XLogP of 2.79, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-6-[methyl(1,3-thiazol-4-ylmethyl)amino]benzonitrile is sourced from PubChem (CID 47406299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).