3-[5-[(2-fluorophenyl)methyl]thiophen-2-yl]benzonitrile

C18H12FNS — CID 150413154

IUPAC3-[5-[(2-fluorophenyl)methyl]thiophen-2-yl]benzonitrile
SMILESN#Cc1cccc(-c2ccc(Cc3ccccc3F)s2)c1
InChIInChI=1S/C18H12FNS/c19-17-7-2-1-5-14(17)11-16-8-9-18(21-16)15-6-3-4-13(10-15)12-20/h1-10H,11H2
InChIKeyHGFCGAACIYDAQH-UHFFFAOYSA-N
MW293.37 g/mol
LogP5.02
Rot. Bonds3

About 3-[5-[(2-fluorophenyl)methyl]thiophen-2-yl]benzonitrile

3-[5-[(2-fluorophenyl)methyl]thiophen-2-yl]benzonitrile (PubChem CID 150413154) has the molecular formula C18H12FNS and a molecular weight of 293.37 g/mol. Its IUPAC name is 3-[5-[(2-fluorophenyl)methyl]thiophen-2-yl]benzonitrile.

Molecular Properties

Compound Name3-[5-[(2-fluorophenyl)methyl]thiophen-2-yl]benzonitrile
PubChem CID150413154
Molecular FormulaC18H12FNS
Molecular Weight293.37 g/mol
Exact Mass293.07
IUPAC Name3-[5-[(2-fluorophenyl)methyl]thiophen-2-yl]benzonitrile
SMILESN#Cc1cccc(-c2ccc(Cc3ccccc3F)s2)c1
InChIInChI=1S/C18H12FNS/c19-17-7-2-1-5-14(17)11-16-8-9-18(21-16)15-6-3-4-13(10-15)12-20/h1-10H,11H2
InChIKeyHGFCGAACIYDAQH-UHFFFAOYSA-N
XLogP5.02
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500293.37
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[(2-fluorophenyl)methyl]thiophen-2-yl]benzonitrile?
The IUPAC name of 3-[5-[(2-fluorophenyl)methyl]thiophen-2-yl]benzonitrile (CID 150413154) is 3-[5-[(2-fluorophenyl)methyl]thiophen-2-yl]benzonitrile.
What is the SMILES notation for 3-[5-[(2-fluorophenyl)methyl]thiophen-2-yl]benzonitrile?
The canonical SMILES for 3-[5-[(2-fluorophenyl)methyl]thiophen-2-yl]benzonitrile is N#Cc1cccc(-c2ccc(Cc3ccccc3F)s2)c1.
What is the InChIKey of 3-[5-[(2-fluorophenyl)methyl]thiophen-2-yl]benzonitrile?
The InChIKey is HGFCGAACIYDAQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12FNS/c19-17-7-2-1-5-14(17)11-16-8-9-18(21-16)15-6-3-4-13(10-15)12-20/h1-10H,11H2.
What are the key properties of 3-[5-[(2-fluorophenyl)methyl]thiophen-2-yl]benzonitrile?
3-[5-[(2-fluorophenyl)methyl]thiophen-2-yl]benzonitrile has a molecular weight of 293.37 g/mol, XLogP of 5.02, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(2-fluorophenyl)methyl]thiophen-2-yl]benzonitrile is sourced from PubChem (CID 150413154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).