3-fluoro-4-(thiophen-2-ylmethoxymethyl)benzonitrile

C13H10FNOS — CID 54966517

IUPAC3-fluoro-4-(thiophen-2-ylmethoxymethyl)benzonitrile
SMILESN#Cc1ccc(COCc2cccs2)c(F)c1
InChIInChI=1S/C13H10FNOS/c14-13-6-10(7-15)3-4-11(13)8-16-9-12-2-1-5-17-12/h1-6H,8-9H2
InChIKeyMPXCTEXNQDIIMR-UHFFFAOYSA-N
MW247.29 g/mol
LogP3.48
Rot. Bonds4

About 3-fluoro-4-(thiophen-2-ylmethoxymethyl)benzonitrile

3-fluoro-4-(thiophen-2-ylmethoxymethyl)benzonitrile (PubChem CID 54966517) has the molecular formula C13H10FNOS and a molecular weight of 247.29 g/mol. Its IUPAC name is 3-fluoro-4-(thiophen-2-ylmethoxymethyl)benzonitrile.

Molecular Properties

Compound Name3-fluoro-4-(thiophen-2-ylmethoxymethyl)benzonitrile
PubChem CID54966517
Molecular FormulaC13H10FNOS
Molecular Weight247.29 g/mol
Exact Mass247.05
IUPAC Name3-fluoro-4-(thiophen-2-ylmethoxymethyl)benzonitrile
SMILESN#Cc1ccc(COCc2cccs2)c(F)c1
InChIInChI=1S/C13H10FNOS/c14-13-6-10(7-15)3-4-11(13)8-16-9-12-2-1-5-17-12/h1-6H,8-9H2
InChIKeyMPXCTEXNQDIIMR-UHFFFAOYSA-N
XLogP3.48
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-(thiophen-2-ylmethoxymethyl)benzonitrile?
The IUPAC name of 3-fluoro-4-(thiophen-2-ylmethoxymethyl)benzonitrile (CID 54966517) is 3-fluoro-4-(thiophen-2-ylmethoxymethyl)benzonitrile.
What is the SMILES notation for 3-fluoro-4-(thiophen-2-ylmethoxymethyl)benzonitrile?
The canonical SMILES for 3-fluoro-4-(thiophen-2-ylmethoxymethyl)benzonitrile is N#Cc1ccc(COCc2cccs2)c(F)c1.
What is the InChIKey of 3-fluoro-4-(thiophen-2-ylmethoxymethyl)benzonitrile?
The InChIKey is MPXCTEXNQDIIMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10FNOS/c14-13-6-10(7-15)3-4-11(13)8-16-9-12-2-1-5-17-12/h1-6H,8-9H2.
What are the key properties of 3-fluoro-4-(thiophen-2-ylmethoxymethyl)benzonitrile?
3-fluoro-4-(thiophen-2-ylmethoxymethyl)benzonitrile has a molecular weight of 247.29 g/mol, XLogP of 3.48, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-(thiophen-2-ylmethoxymethyl)benzonitrile is sourced from PubChem (CID 54966517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).