2-fluoro-6-[2-(1,3-thiazol-2-yl)propylamino]benzonitrile

C13H12FN3S — CID 104577319

IUPAC2-fluoro-6-[2-(1,3-thiazol-2-yl)propylamino]benzonitrile
SMILESCC(CNc1cccc(F)c1C#N)c1nccs1
InChIInChI=1S/C13H12FN3S/c1-9(13-16-5-6-18-13)8-17-12-4-2-3-11(14)10(12)7-15/h2-6,9,17H,8H2,1H3
InChIKeyIGYUFERVYBOHNW-UHFFFAOYSA-N
MW261.33 g/mol
LogP3.37
Rot. Bonds4

About 2-fluoro-6-[2-(1,3-thiazol-2-yl)propylamino]benzonitrile

2-fluoro-6-[2-(1,3-thiazol-2-yl)propylamino]benzonitrile (PubChem CID 104577319) has the molecular formula C13H12FN3S and a molecular weight of 261.33 g/mol. Its IUPAC name is 2-fluoro-6-[2-(1,3-thiazol-2-yl)propylamino]benzonitrile.

Molecular Properties

Compound Name2-fluoro-6-[2-(1,3-thiazol-2-yl)propylamino]benzonitrile
PubChem CID104577319
Molecular FormulaC13H12FN3S
Molecular Weight261.33 g/mol
Exact Mass261.07
IUPAC Name2-fluoro-6-[2-(1,3-thiazol-2-yl)propylamino]benzonitrile
SMILESCC(CNc1cccc(F)c1C#N)c1nccs1
InChIInChI=1S/C13H12FN3S/c1-9(13-16-5-6-18-13)8-17-12-4-2-3-11(14)10(12)7-15/h2-6,9,17H,8H2,1H3
InChIKeyIGYUFERVYBOHNW-UHFFFAOYSA-N
XLogP3.37
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.33
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(2-cyano-3-fluoroanilino)ethyl]-3-[(1S)-1-(1,3-thiazol-2-yl)ethyl]urea
CID 95612502
2-fluoro-6-(2-phenylpropylamino)benzonitrile
CID 43399520
3-methyl-2-[2-(1,3-thiazol-2-yl)propylamino]benzonitrile
CID 114127699
5,6-dimethyl-3-[2-(1,3-thiazol-2-yl)propylamino]pyridazine-4-carbonitrile
CID 104577322
2-fluoro-6-(2-hydroxybutylamino)benzonitrile
CID 60886657
4,6-dimethyl-2-[[(2S)-2-(1,3-thiazol-2-yl)propyl]amino]pyridine-3-carbonitrile
CID 124616325
4,6-dimethyl-2-[[(2R)-2-(1,3-thiazol-2-yl)propyl]amino]pyridine-3-carbonitrile
CID 124616324
4-fluoro-1-N-[2-(1,3-thiazol-2-yl)propyl]benzene-1,2-diamine
CID 114127004
N-[2-(1,3-thiazol-2-yl)propyl]pyrimidin-2-amine
CID 104577139
2-(2,2-diethoxyethylamino)-6-fluorobenzonitrile
CID 81093722
6-methyl-2-[2-(1,3-thiazol-2-yl)propylamino]pyridine-3-carbonitrile
CID 104577151
3-chloro-N-[2-(1,3-thiazol-2-yl)propyl]pyridin-4-amine
CID 104577268

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-6-[2-(1,3-thiazol-2-yl)propylamino]benzonitrile?
The IUPAC name of 2-fluoro-6-[2-(1,3-thiazol-2-yl)propylamino]benzonitrile (CID 104577319) is 2-fluoro-6-[2-(1,3-thiazol-2-yl)propylamino]benzonitrile.
What is the SMILES notation for 2-fluoro-6-[2-(1,3-thiazol-2-yl)propylamino]benzonitrile?
The canonical SMILES for 2-fluoro-6-[2-(1,3-thiazol-2-yl)propylamino]benzonitrile is CC(CNc1cccc(F)c1C#N)c1nccs1.
What is the InChIKey of 2-fluoro-6-[2-(1,3-thiazol-2-yl)propylamino]benzonitrile?
The InChIKey is IGYUFERVYBOHNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FN3S/c1-9(13-16-5-6-18-13)8-17-12-4-2-3-11(14)10(12)7-15/h2-6,9,17H,8H2,1H3.
What are the key properties of 2-fluoro-6-[2-(1,3-thiazol-2-yl)propylamino]benzonitrile?
2-fluoro-6-[2-(1,3-thiazol-2-yl)propylamino]benzonitrile has a molecular weight of 261.33 g/mol, XLogP of 3.37, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-6-[2-(1,3-thiazol-2-yl)propylamino]benzonitrile is sourced from PubChem (CID 104577319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).