5-[[(4-fluorophenyl)methylamino]methyl]thiophene-3-carbonitrile

C13H11FN2S — CID 79545257

IUPAC5-[[(4-fluorophenyl)methylamino]methyl]thiophene-3-carbonitrile
SMILESN#Cc1csc(CNCc2ccc(F)cc2)c1
InChIInChI=1S/C13H11FN2S/c14-12-3-1-10(2-4-12)7-16-8-13-5-11(6-15)9-17-13/h1-5,9,16H,7-8H2
InChIKeyBUHWHOCXVZZXFG-UHFFFAOYSA-N
MW246.31 g/mol
LogP3.05
Rot. Bonds4

About 5-[[(4-fluorophenyl)methylamino]methyl]thiophene-3-carbonitrile

5-[[(4-fluorophenyl)methylamino]methyl]thiophene-3-carbonitrile (PubChem CID 79545257) has the molecular formula C13H11FN2S and a molecular weight of 246.31 g/mol. Its IUPAC name is 5-[[(4-fluorophenyl)methylamino]methyl]thiophene-3-carbonitrile.

Molecular Properties

Compound Name5-[[(4-fluorophenyl)methylamino]methyl]thiophene-3-carbonitrile
PubChem CID79545257
Molecular FormulaC13H11FN2S
Molecular Weight246.31 g/mol
Exact Mass246.06
IUPAC Name5-[[(4-fluorophenyl)methylamino]methyl]thiophene-3-carbonitrile
SMILESN#Cc1csc(CNCc2ccc(F)cc2)c1
InChIInChI=1S/C13H11FN2S/c14-12-3-1-10(2-4-12)7-16-8-13-5-11(6-15)9-17-13/h1-5,9,16H,7-8H2
InChIKeyBUHWHOCXVZZXFG-UHFFFAOYSA-N
XLogP3.05
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[[(4-fluorophenyl)methylamino]methyl]thiophene-3-carbonitrile?
The IUPAC name of 5-[[(4-fluorophenyl)methylamino]methyl]thiophene-3-carbonitrile (CID 79545257) is 5-[[(4-fluorophenyl)methylamino]methyl]thiophene-3-carbonitrile.
What is the SMILES notation for 5-[[(4-fluorophenyl)methylamino]methyl]thiophene-3-carbonitrile?
The canonical SMILES for 5-[[(4-fluorophenyl)methylamino]methyl]thiophene-3-carbonitrile is N#Cc1csc(CNCc2ccc(F)cc2)c1.
What is the InChIKey of 5-[[(4-fluorophenyl)methylamino]methyl]thiophene-3-carbonitrile?
The InChIKey is BUHWHOCXVZZXFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11FN2S/c14-12-3-1-10(2-4-12)7-16-8-13-5-11(6-15)9-17-13/h1-5,9,16H,7-8H2.
What are the key properties of 5-[[(4-fluorophenyl)methylamino]methyl]thiophene-3-carbonitrile?
5-[[(4-fluorophenyl)methylamino]methyl]thiophene-3-carbonitrile has a molecular weight of 246.31 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(4-fluorophenyl)methylamino]methyl]thiophene-3-carbonitrile is sourced from PubChem (CID 79545257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).