3-fluoro-5-[methyl(thiophen-2-ylmethyl)amino]benzonitrile

C13H11FN2S — CID 102815367

IUPAC3-fluoro-5-[methyl(thiophen-2-ylmethyl)amino]benzonitrile
SMILESCN(Cc1cccs1)c1cc(F)cc(C#N)c1
InChIInChI=1S/C13H11FN2S/c1-16(9-13-3-2-4-17-13)12-6-10(8-15)5-11(14)7-12/h2-7H,9H2,1H3
InChIKeyMLICKCMLSTZHMQ-UHFFFAOYSA-N
MW246.31 g/mol
LogP3.40
Rot. Bonds3

About 3-fluoro-5-[methyl(thiophen-2-ylmethyl)amino]benzonitrile

3-fluoro-5-[methyl(thiophen-2-ylmethyl)amino]benzonitrile (PubChem CID 102815367) has the molecular formula C13H11FN2S and a molecular weight of 246.31 g/mol. Its IUPAC name is 3-fluoro-5-[methyl(thiophen-2-ylmethyl)amino]benzonitrile.

Molecular Properties

Compound Name3-fluoro-5-[methyl(thiophen-2-ylmethyl)amino]benzonitrile
PubChem CID102815367
Molecular FormulaC13H11FN2S
Molecular Weight246.31 g/mol
Exact Mass246.06
IUPAC Name3-fluoro-5-[methyl(thiophen-2-ylmethyl)amino]benzonitrile
SMILESCN(Cc1cccs1)c1cc(F)cc(C#N)c1
InChIInChI=1S/C13H11FN2S/c1-16(9-13-3-2-4-17-13)12-6-10(8-15)5-11(14)7-12/h2-7H,9H2,1H3
InChIKeyMLICKCMLSTZHMQ-UHFFFAOYSA-N
XLogP3.40
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-fluoro-5-[methyl(2-phenylethyl)amino]benzonitrile
CID 102816672
2,3-difluoro-4-[methyl(thiophen-2-ylmethyl)amino]benzonitrile
CID 107933368
2-fluoro-5-[[methyl(2-thiophen-2-ylethyl)amino]methyl]benzonitrile
CID 103758567
1-N,4-N-dimethyl-4-N-(thiophen-2-ylmethyl)benzene-1,4-diamine
CID 117041417
3-chloro-4-[methyl(2-thiophen-2-ylethyl)amino]benzonitrile
CID 79494133
3-bromo-4-[ethyl(thiophen-2-ylmethyl)amino]benzonitrile
CID 82797609
2-[methyl(thiophen-2-ylmethyl)amino]pyridine-3-carbonitrile
CID 43009194
2-bromo-6-[methyl(thiophen-2-ylmethyl)amino]benzonitrile
CID 114880619
4-[3-fluoro-5-[[methyl(thiophen-2-ylmethyl)amino]methyl]phenyl]but-3-yn-1-ol
CID 79698643
3-(aminomethyl)-N-ethyl-5-fluoro-N-(thiophen-2-ylmethyl)aniline
CID 102813648
4-[[propan-2-yl(thiophen-2-ylmethyl)amino]methyl]benzonitrile
CID 61451334
4-[ethyl(thiophen-2-ylmethyl)amino]-2-methylbenzonitrile
CID 81281827

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-[methyl(thiophen-2-ylmethyl)amino]benzonitrile?
The IUPAC name of 3-fluoro-5-[methyl(thiophen-2-ylmethyl)amino]benzonitrile (CID 102815367) is 3-fluoro-5-[methyl(thiophen-2-ylmethyl)amino]benzonitrile.
What is the SMILES notation for 3-fluoro-5-[methyl(thiophen-2-ylmethyl)amino]benzonitrile?
The canonical SMILES for 3-fluoro-5-[methyl(thiophen-2-ylmethyl)amino]benzonitrile is CN(Cc1cccs1)c1cc(F)cc(C#N)c1.
What is the InChIKey of 3-fluoro-5-[methyl(thiophen-2-ylmethyl)amino]benzonitrile?
The InChIKey is MLICKCMLSTZHMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11FN2S/c1-16(9-13-3-2-4-17-13)12-6-10(8-15)5-11(14)7-12/h2-7H,9H2,1H3.
What are the key properties of 3-fluoro-5-[methyl(thiophen-2-ylmethyl)amino]benzonitrile?
3-fluoro-5-[methyl(thiophen-2-ylmethyl)amino]benzonitrile has a molecular weight of 246.31 g/mol, XLogP of 3.40, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-[methyl(thiophen-2-ylmethyl)amino]benzonitrile is sourced from PubChem (CID 102815367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).