3-[[cyclopropyl(thiophen-3-ylmethyl)amino]methyl]-2-fluorobenzonitrile

C16H15FN2S — CID 103912099

IUPAC3-[[cyclopropyl(thiophen-3-ylmethyl)amino]methyl]-2-fluorobenzonitrile
SMILESN#Cc1cccc(CN(Cc2ccsc2)C2CC2)c1F
InChIInChI=1S/C16H15FN2S/c17-16-13(8-18)2-1-3-14(16)10-19(15-4-5-15)9-12-6-7-20-11-12/h1-3,6-7,11,15H,4-5,9-10H2
InChIKeyDKIBTYRSYVBZBT-UHFFFAOYSA-N
MW286.38 g/mol
LogP3.92
Rot. Bonds5

About 3-[[cyclopropyl(thiophen-3-ylmethyl)amino]methyl]-2-fluorobenzonitrile

3-[[cyclopropyl(thiophen-3-ylmethyl)amino]methyl]-2-fluorobenzonitrile (PubChem CID 103912099) has the molecular formula C16H15FN2S and a molecular weight of 286.38 g/mol. Its IUPAC name is 3-[[cyclopropyl(thiophen-3-ylmethyl)amino]methyl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name3-[[cyclopropyl(thiophen-3-ylmethyl)amino]methyl]-2-fluorobenzonitrile
PubChem CID103912099
Molecular FormulaC16H15FN2S
Molecular Weight286.38 g/mol
Exact Mass286.09
IUPAC Name3-[[cyclopropyl(thiophen-3-ylmethyl)amino]methyl]-2-fluorobenzonitrile
SMILESN#Cc1cccc(CN(Cc2ccsc2)C2CC2)c1F
InChIInChI=1S/C16H15FN2S/c17-16-13(8-18)2-1-3-14(16)10-19(15-4-5-15)9-12-6-7-20-11-12/h1-3,6-7,11,15H,4-5,9-10H2
InChIKeyDKIBTYRSYVBZBT-UHFFFAOYSA-N
XLogP3.92
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[cyclopropyl(thiophen-3-ylmethyl)amino]benzonitrile
CID 61435368
N-[[2-(aminomethyl)phenyl]methyl]-N-(thiophen-3-ylmethyl)cyclopropanamine
CID 61433648
4-[cyclopropyl(thiophen-3-ylmethyl)amino]-2,3-difluorobenzonitrile
CID 107933466
2-[[cyclopropyl(thiophen-3-ylmethyl)amino]methyl]benzenecarbothioamide
CID 61434453
3-[[cyclopentyl(3-methylbutyl)amino]methyl]-2-fluorobenzonitrile
CID 107114969
2-[[cyclopropyl(thiophen-3-ylmethyl)amino]methyl]benzohydrazide
CID 63583264
3-[[cyclopropyl(piperidin-3-ylmethyl)amino]methyl]-2-fluorobenzonitrile
CID 107119079
3-[[cyclopentyl(methyl)amino]methyl]-2-fluorobenzonitrile
CID 103912018
3-[[cyclopropyl(thiophen-3-ylmethyl)amino]methyl]aniline
CID 43646266
N'-cyclopropyl-N-phenyl-N'-(thiophen-3-ylmethyl)propane-1,3-diamine
CID 62563786
N-[(3-bromo-2,6-difluorophenyl)methyl]-N-(thiophen-3-ylmethyl)cyclopropanamine
CID 106268675
2-[(3-cyano-2-fluorophenyl)methyl-piperidin-4-ylamino]acetamide
CID 107118948

Frequently Asked Questions

What is the IUPAC name of 3-[[cyclopropyl(thiophen-3-ylmethyl)amino]methyl]-2-fluorobenzonitrile?
The IUPAC name of 3-[[cyclopropyl(thiophen-3-ylmethyl)amino]methyl]-2-fluorobenzonitrile (CID 103912099) is 3-[[cyclopropyl(thiophen-3-ylmethyl)amino]methyl]-2-fluorobenzonitrile.
What is the SMILES notation for 3-[[cyclopropyl(thiophen-3-ylmethyl)amino]methyl]-2-fluorobenzonitrile?
The canonical SMILES for 3-[[cyclopropyl(thiophen-3-ylmethyl)amino]methyl]-2-fluorobenzonitrile is N#Cc1cccc(CN(Cc2ccsc2)C2CC2)c1F.
What is the InChIKey of 3-[[cyclopropyl(thiophen-3-ylmethyl)amino]methyl]-2-fluorobenzonitrile?
The InChIKey is DKIBTYRSYVBZBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FN2S/c17-16-13(8-18)2-1-3-14(16)10-19(15-4-5-15)9-12-6-7-20-11-12/h1-3,6-7,11,15H,4-5,9-10H2.
What are the key properties of 3-[[cyclopropyl(thiophen-3-ylmethyl)amino]methyl]-2-fluorobenzonitrile?
3-[[cyclopropyl(thiophen-3-ylmethyl)amino]methyl]-2-fluorobenzonitrile has a molecular weight of 286.38 g/mol, XLogP of 3.92, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[cyclopropyl(thiophen-3-ylmethyl)amino]methyl]-2-fluorobenzonitrile is sourced from PubChem (CID 103912099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).