2-fluoro-4-[2-(1,3-thiazol-2-yl)propan-2-ylamino]benzonitrile

C13H12FN3S — CID 114130592

IUPAC2-fluoro-4-[2-(1,3-thiazol-2-yl)propan-2-ylamino]benzonitrile
SMILESCC(C)(Nc1ccc(C#N)c(F)c1)c1nccs1
InChIInChI=1S/C13H12FN3S/c1-13(2,12-16-5-6-18-12)17-10-4-3-9(8-15)11(14)7-10/h3-7,17H,1-2H3
InChIKeyMZOSACFHFGQFKJ-UHFFFAOYSA-N
MW261.33 g/mol
LogP3.50
Rot. Bonds3

About 2-fluoro-4-[2-(1,3-thiazol-2-yl)propan-2-ylamino]benzonitrile

2-fluoro-4-[2-(1,3-thiazol-2-yl)propan-2-ylamino]benzonitrile (PubChem CID 114130592) has the molecular formula C13H12FN3S and a molecular weight of 261.33 g/mol. Its IUPAC name is 2-fluoro-4-[2-(1,3-thiazol-2-yl)propan-2-ylamino]benzonitrile.

Molecular Properties

Compound Name2-fluoro-4-[2-(1,3-thiazol-2-yl)propan-2-ylamino]benzonitrile
PubChem CID114130592
Molecular FormulaC13H12FN3S
Molecular Weight261.33 g/mol
Exact Mass261.07
IUPAC Name2-fluoro-4-[2-(1,3-thiazol-2-yl)propan-2-ylamino]benzonitrile
SMILESCC(C)(Nc1ccc(C#N)c(F)c1)c1nccs1
InChIInChI=1S/C13H12FN3S/c1-13(2,12-16-5-6-18-12)17-10-4-3-9(8-15)11(14)7-10/h3-7,17H,1-2H3
InChIKeyMZOSACFHFGQFKJ-UHFFFAOYSA-N
XLogP3.50
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.33
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-fluoro-2-[[2-(1,3-thiazol-2-yl)propan-2-ylamino]methyl]benzonitrile
CID 71925815
4-[(3-ethylthiophen-2-yl)methylamino]-2-fluorobenzonitrile
CID 115367671
2-fluoro-4-(propylamino)benzonitrile
CID 115366947
4-[2-(1,3-thiazol-2-yl)propylamino]-2-(trifluoromethyl)benzonitrile
CID 104577255
5-fluoro-2-[2-(1,3-thiazol-2-yl)propan-2-ylamino]benzoic acid
CID 114131885
4-(1,3-benzothiazol-6-ylamino)-2-fluorobenzonitrile
CID 107805491
5-[[2-(1,3-thiazol-2-yl)propan-2-ylamino]methyl]thiophene-2-carbonitrile
CID 103729235
2-fluoro-4-(1-pyridin-2-ylethylamino)benzonitrile
CID 113295538
2-(4-cyano-3-fluoroanilino)acetic acid
CID 127019892
2-fluoro-4-[2-(1,3-thiazol-4-yl)ethylamino]benzonitrile
CID 115367543
4-(3,4-dimethylanilino)-2-fluorobenzonitrile
CID 113295516
4-[(4-bromothiophen-2-yl)methylamino]-2-fluorobenzonitrile
CID 113295715

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[2-(1,3-thiazol-2-yl)propan-2-ylamino]benzonitrile?
The IUPAC name of 2-fluoro-4-[2-(1,3-thiazol-2-yl)propan-2-ylamino]benzonitrile (CID 114130592) is 2-fluoro-4-[2-(1,3-thiazol-2-yl)propan-2-ylamino]benzonitrile.
What is the SMILES notation for 2-fluoro-4-[2-(1,3-thiazol-2-yl)propan-2-ylamino]benzonitrile?
The canonical SMILES for 2-fluoro-4-[2-(1,3-thiazol-2-yl)propan-2-ylamino]benzonitrile is CC(C)(Nc1ccc(C#N)c(F)c1)c1nccs1.
What is the InChIKey of 2-fluoro-4-[2-(1,3-thiazol-2-yl)propan-2-ylamino]benzonitrile?
The InChIKey is MZOSACFHFGQFKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FN3S/c1-13(2,12-16-5-6-18-12)17-10-4-3-9(8-15)11(14)7-10/h3-7,17H,1-2H3.
What are the key properties of 2-fluoro-4-[2-(1,3-thiazol-2-yl)propan-2-ylamino]benzonitrile?
2-fluoro-4-[2-(1,3-thiazol-2-yl)propan-2-ylamino]benzonitrile has a molecular weight of 261.33 g/mol, XLogP of 3.50, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[2-(1,3-thiazol-2-yl)propan-2-ylamino]benzonitrile is sourced from PubChem (CID 114130592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).