3-amino-4-(5-fluorothiophen-2-yl)benzonitrile

C11H7FN2S — CID 166018824

IUPAC3-amino-4-(5-fluorothiophen-2-yl)benzonitrile
SMILESN#Cc1ccc(-c2ccc(F)s2)c(N)c1
InChIInChI=1S/C11H7FN2S/c12-11-4-3-10(15-11)8-2-1-7(6-13)5-9(8)14/h1-5H,14H2
InChIKeySXTJEYQNCBFROQ-UHFFFAOYSA-N
MW218.26 g/mol
LogP3.01
Rot. Bonds1

About 3-amino-4-(5-fluorothiophen-2-yl)benzonitrile

3-amino-4-(5-fluorothiophen-2-yl)benzonitrile (PubChem CID 166018824) has the molecular formula C11H7FN2S and a molecular weight of 218.26 g/mol. Its IUPAC name is 3-amino-4-(5-fluorothiophen-2-yl)benzonitrile.

Molecular Properties

Compound Name3-amino-4-(5-fluorothiophen-2-yl)benzonitrile
PubChem CID166018824
Molecular FormulaC11H7FN2S
Molecular Weight218.26 g/mol
Exact Mass218.03
IUPAC Name3-amino-4-(5-fluorothiophen-2-yl)benzonitrile
SMILESN#Cc1ccc(-c2ccc(F)s2)c(N)c1
InChIInChI=1S/C11H7FN2S/c12-11-4-3-10(15-11)8-2-1-7(6-13)5-9(8)14/h1-5H,14H2
InChIKeySXTJEYQNCBFROQ-UHFFFAOYSA-N
XLogP3.01
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.26
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(5-fluorothiophen-2-yl)benzonitrile?
The IUPAC name of 3-amino-4-(5-fluorothiophen-2-yl)benzonitrile (CID 166018824) is 3-amino-4-(5-fluorothiophen-2-yl)benzonitrile.
What is the SMILES notation for 3-amino-4-(5-fluorothiophen-2-yl)benzonitrile?
The canonical SMILES for 3-amino-4-(5-fluorothiophen-2-yl)benzonitrile is N#Cc1ccc(-c2ccc(F)s2)c(N)c1.
What is the InChIKey of 3-amino-4-(5-fluorothiophen-2-yl)benzonitrile?
The InChIKey is SXTJEYQNCBFROQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7FN2S/c12-11-4-3-10(15-11)8-2-1-7(6-13)5-9(8)14/h1-5H,14H2.
What are the key properties of 3-amino-4-(5-fluorothiophen-2-yl)benzonitrile?
3-amino-4-(5-fluorothiophen-2-yl)benzonitrile has a molecular weight of 218.26 g/mol, XLogP of 3.01, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(5-fluorothiophen-2-yl)benzonitrile is sourced from PubChem (CID 166018824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).