5-(3-fluoro-5-formylphenyl)thiophene-2-carbonitrile

C12H6FNOS — CID 172651014

IUPAC5-(3-fluoro-5-formylphenyl)thiophene-2-carbonitrile
SMILESN#Cc1ccc(-c2cc(F)cc(C=O)c2)s1
InChIInChI=1S/C12H6FNOS/c13-10-4-8(7-15)3-9(5-10)12-2-1-11(6-14)16-12/h1-5,7H
InChIKeyITZRVRNCHKJUGD-UHFFFAOYSA-N
MW231.25 g/mol
LogP3.24
Rot. Bonds2

About 5-(3-fluoro-5-formylphenyl)thiophene-2-carbonitrile

5-(3-fluoro-5-formylphenyl)thiophene-2-carbonitrile (PubChem CID 172651014) has the molecular formula C12H6FNOS and a molecular weight of 231.25 g/mol. Its IUPAC name is 5-(3-fluoro-5-formylphenyl)thiophene-2-carbonitrile.

Molecular Properties

Compound Name5-(3-fluoro-5-formylphenyl)thiophene-2-carbonitrile
PubChem CID172651014
Molecular FormulaC12H6FNOS
Molecular Weight231.25 g/mol
Exact Mass231.02
IUPAC Name5-(3-fluoro-5-formylphenyl)thiophene-2-carbonitrile
SMILESN#Cc1ccc(-c2cc(F)cc(C=O)c2)s1
InChIInChI=1S/C12H6FNOS/c13-10-4-8(7-15)3-9(5-10)12-2-1-11(6-14)16-12/h1-5,7H
InChIKeyITZRVRNCHKJUGD-UHFFFAOYSA-N
XLogP3.24
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(3-fluoro-5-formylphenyl)thiophene-2-carbonitrile?
The IUPAC name of 5-(3-fluoro-5-formylphenyl)thiophene-2-carbonitrile (CID 172651014) is 5-(3-fluoro-5-formylphenyl)thiophene-2-carbonitrile.
What is the SMILES notation for 5-(3-fluoro-5-formylphenyl)thiophene-2-carbonitrile?
The canonical SMILES for 5-(3-fluoro-5-formylphenyl)thiophene-2-carbonitrile is N#Cc1ccc(-c2cc(F)cc(C=O)c2)s1.
What is the InChIKey of 5-(3-fluoro-5-formylphenyl)thiophene-2-carbonitrile?
The InChIKey is ITZRVRNCHKJUGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6FNOS/c13-10-4-8(7-15)3-9(5-10)12-2-1-11(6-14)16-12/h1-5,7H.
What are the key properties of 5-(3-fluoro-5-formylphenyl)thiophene-2-carbonitrile?
5-(3-fluoro-5-formylphenyl)thiophene-2-carbonitrile has a molecular weight of 231.25 g/mol, XLogP of 3.24, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-fluoro-5-formylphenyl)thiophene-2-carbonitrile is sourced from PubChem (CID 172651014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).