2-fluoro-6-[[(2S)-2-(1,3-thiazol-2-yl)propyl]amino]benzonitrile

C13H12FN3S — CID 124680392

IUPAC2-fluoro-6-[[(2S)-2-(1,3-thiazol-2-yl)propyl]amino]benzonitrile
SMILESC[C@@H](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/t9-/m0/s1
InChIKeyIGYUFERVYBOHNW-VIFPVBQESA-N
MW261.33 g/mol
LogP3.37
Rot. Bonds4

About 2-fluoro-6-[[(2S)-2-(1,3-thiazol-2-yl)propyl]amino]benzonitrile

2-fluoro-6-[[(2S)-2-(1,3-thiazol-2-yl)propyl]amino]benzonitrile (PubChem CID 124680392) has the molecular formula C13H12FN3S and a molecular weight of 261.33 g/mol. Its IUPAC name is 2-fluoro-6-[[(2S)-2-(1,3-thiazol-2-yl)propyl]amino]benzonitrile.

Molecular Properties

Compound Name2-fluoro-6-[[(2S)-2-(1,3-thiazol-2-yl)propyl]amino]benzonitrile
PubChem CID124680392
Molecular FormulaC13H12FN3S
Molecular Weight261.33 g/mol
Exact Mass261.07
IUPAC Name2-fluoro-6-[[(2S)-2-(1,3-thiazol-2-yl)propyl]amino]benzonitrile
SMILESC[C@@H](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/t9-/m0/s1
InChIKeyIGYUFERVYBOHNW-VIFPVBQESA-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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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-6-[[(2S)-2-(1,3-thiazol-2-yl)propyl]amino]benzonitrile?
The IUPAC name of 2-fluoro-6-[[(2S)-2-(1,3-thiazol-2-yl)propyl]amino]benzonitrile (CID 124680392) is 2-fluoro-6-[[(2S)-2-(1,3-thiazol-2-yl)propyl]amino]benzonitrile.
What is the SMILES notation for 2-fluoro-6-[[(2S)-2-(1,3-thiazol-2-yl)propyl]amino]benzonitrile?
The canonical SMILES for 2-fluoro-6-[[(2S)-2-(1,3-thiazol-2-yl)propyl]amino]benzonitrile is C[C@@H](CNc1cccc(F)c1C#N)c1nccs1.
What is the InChIKey of 2-fluoro-6-[[(2S)-2-(1,3-thiazol-2-yl)propyl]amino]benzonitrile?
The InChIKey is IGYUFERVYBOHNW-VIFPVBQESA-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/t9-/m0/s1.
What are the key properties of 2-fluoro-6-[[(2S)-2-(1,3-thiazol-2-yl)propyl]amino]benzonitrile?
2-fluoro-6-[[(2S)-2-(1,3-thiazol-2-yl)propyl]amino]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-[[(2S)-2-(1,3-thiazol-2-yl)propyl]amino]benzonitrile is sourced from PubChem (CID 124680392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).