2-fluoro-6-[(2-methyl-1,3-thiazol-5-yl)methylamino]benzonitrile

C12H10FN3S — CID 54868791

IUPAC2-fluoro-6-[(2-methyl-1,3-thiazol-5-yl)methylamino]benzonitrile
SMILESCc1ncc(CNc2cccc(F)c2C#N)s1
InChIInChI=1S/C12H10FN3S/c1-8-15-6-9(17-8)7-16-12-4-2-3-11(13)10(12)5-14/h2-4,6,16H,7H2,1H3
InChIKeyFAJSVRFIBMGAGD-UHFFFAOYSA-N
MW247.30 g/mol
LogP3.07
Rot. Bonds3

About 2-fluoro-6-[(2-methyl-1,3-thiazol-5-yl)methylamino]benzonitrile

2-fluoro-6-[(2-methyl-1,3-thiazol-5-yl)methylamino]benzonitrile (PubChem CID 54868791) has the molecular formula C12H10FN3S and a molecular weight of 247.30 g/mol. Its IUPAC name is 2-fluoro-6-[(2-methyl-1,3-thiazol-5-yl)methylamino]benzonitrile.

Molecular Properties

Compound Name2-fluoro-6-[(2-methyl-1,3-thiazol-5-yl)methylamino]benzonitrile
PubChem CID54868791
Molecular FormulaC12H10FN3S
Molecular Weight247.30 g/mol
Exact Mass247.06
IUPAC Name2-fluoro-6-[(2-methyl-1,3-thiazol-5-yl)methylamino]benzonitrile
SMILESCc1ncc(CNc2cccc(F)c2C#N)s1
InChIInChI=1S/C12H10FN3S/c1-8-15-6-9(17-8)7-16-12-4-2-3-11(13)10(12)5-14/h2-4,6,16H,7H2,1H3
InChIKeyFAJSVRFIBMGAGD-UHFFFAOYSA-N
XLogP3.07
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-6-[(2-methyl-1,3-thiazol-5-yl)methylamino]benzonitrile?
The IUPAC name of 2-fluoro-6-[(2-methyl-1,3-thiazol-5-yl)methylamino]benzonitrile (CID 54868791) is 2-fluoro-6-[(2-methyl-1,3-thiazol-5-yl)methylamino]benzonitrile.
What is the SMILES notation for 2-fluoro-6-[(2-methyl-1,3-thiazol-5-yl)methylamino]benzonitrile?
The canonical SMILES for 2-fluoro-6-[(2-methyl-1,3-thiazol-5-yl)methylamino]benzonitrile is Cc1ncc(CNc2cccc(F)c2C#N)s1.
What is the InChIKey of 2-fluoro-6-[(2-methyl-1,3-thiazol-5-yl)methylamino]benzonitrile?
The InChIKey is FAJSVRFIBMGAGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10FN3S/c1-8-15-6-9(17-8)7-16-12-4-2-3-11(13)10(12)5-14/h2-4,6,16H,7H2,1H3.
What are the key properties of 2-fluoro-6-[(2-methyl-1,3-thiazol-5-yl)methylamino]benzonitrile?
2-fluoro-6-[(2-methyl-1,3-thiazol-5-yl)methylamino]benzonitrile has a molecular weight of 247.30 g/mol, XLogP of 3.07, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-6-[(2-methyl-1,3-thiazol-5-yl)methylamino]benzonitrile is sourced from PubChem (CID 54868791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).