5-fluoro-2-[methyl-[2-(1,3-thiazol-2-yl)ethyl]amino]benzonitrile

C13H12FN3S — CID 133413095

IUPAC5-fluoro-2-[methyl-[2-(1,3-thiazol-2-yl)ethyl]amino]benzonitrile
SMILESCN(CCc1nccs1)c1ccc(F)cc1C#N
InChIInChI=1S/C13H12FN3S/c1-17(6-4-13-16-5-7-18-13)12-3-2-11(14)8-10(12)9-15/h2-3,5,7-8H,4,6H2,1H3
InChIKeyUWLBLDOUTRIOTC-UHFFFAOYSA-N
MW261.33 g/mol
LogP2.83
Rot. Bonds4

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

5-fluoro-2-[methyl-[2-(1,3-thiazol-2-yl)ethyl]amino]benzonitrile (PubChem CID 133413095) has the molecular formula C13H12FN3S and a molecular weight of 261.33 g/mol. Its IUPAC name is 5-fluoro-2-[methyl-[2-(1,3-thiazol-2-yl)ethyl]amino]benzonitrile.

Molecular Properties

Compound Name5-fluoro-2-[methyl-[2-(1,3-thiazol-2-yl)ethyl]amino]benzonitrile
PubChem CID133413095
Molecular FormulaC13H12FN3S
Molecular Weight261.33 g/mol
Exact Mass261.07
IUPAC Name5-fluoro-2-[methyl-[2-(1,3-thiazol-2-yl)ethyl]amino]benzonitrile
SMILESCN(CCc1nccs1)c1ccc(F)cc1C#N
InChIInChI=1S/C13H12FN3S/c1-17(6-4-13-16-5-7-18-13)12-3-2-11(14)8-10(12)9-15/h2-3,5,7-8H,4,6H2,1H3
InChIKeyUWLBLDOUTRIOTC-UHFFFAOYSA-N
XLogP2.83
TPSA39.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.33
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-fluoro-2-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]benzonitrile
CID 63836383
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5-fluoro-2-[3-hydroxybutyl(methyl)amino]benzonitrile
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5-fluoro-2-[methyl(pyridin-2-ylmethyl)amino]benzonitrile
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5-fluoro-2-(1,3-thiazol-2-ylmethylamino)benzonitrile
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2-[(5-bromothiophen-3-yl)methyl-methylamino]-5-fluorobenzonitrile
CID 55231921
5-fluoro-2-[2-(2-fluorophenoxy)ethyl-methylamino]benzonitrile
CID 133294688
6-(difluoromethoxy)-4-[methyl-[2-(1,3-thiazol-2-yl)ethyl]amino]quinoline-3-carbonitrile
CID 133413015
2-[(4-aminophenyl)methyl-methylamino]-5-fluorobenzonitrile
CID 63673135
N-methyl-N-[2-(1,3-thiazol-2-yl)ethyl]-7-(trifluoromethyl)quinolin-4-amine
CID 133413138
5-fluoro-2-[methyl(oxan-4-ylmethyl)amino]benzonitrile
CID 63707524
5-fluoro-2-[[2-(1,3-thiazol-2-yl)propan-2-ylamino]methyl]benzonitrile
CID 71925815

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[methyl-[2-(1,3-thiazol-2-yl)ethyl]amino]benzonitrile?
The IUPAC name of 5-fluoro-2-[methyl-[2-(1,3-thiazol-2-yl)ethyl]amino]benzonitrile (CID 133413095) is 5-fluoro-2-[methyl-[2-(1,3-thiazol-2-yl)ethyl]amino]benzonitrile.
What is the SMILES notation for 5-fluoro-2-[methyl-[2-(1,3-thiazol-2-yl)ethyl]amino]benzonitrile?
The canonical SMILES for 5-fluoro-2-[methyl-[2-(1,3-thiazol-2-yl)ethyl]amino]benzonitrile is CN(CCc1nccs1)c1ccc(F)cc1C#N.
What is the InChIKey of 5-fluoro-2-[methyl-[2-(1,3-thiazol-2-yl)ethyl]amino]benzonitrile?
The InChIKey is UWLBLDOUTRIOTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FN3S/c1-17(6-4-13-16-5-7-18-13)12-3-2-11(14)8-10(12)9-15/h2-3,5,7-8H,4,6H2,1H3.
What are the key properties of 5-fluoro-2-[methyl-[2-(1,3-thiazol-2-yl)ethyl]amino]benzonitrile?
5-fluoro-2-[methyl-[2-(1,3-thiazol-2-yl)ethyl]amino]benzonitrile has a molecular weight of 261.33 g/mol, XLogP of 2.83, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-[methyl-[2-(1,3-thiazol-2-yl)ethyl]amino]benzonitrile is sourced from PubChem (CID 133413095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).