3-amino-5-(2-chloro-3-fluorophenyl)thiophene-2-carbonitrile

C11H6ClFN2S — CID 81460998

IUPAC3-amino-5-(2-chloro-3-fluorophenyl)thiophene-2-carbonitrile
SMILESN#Cc1sc(-c2cccc(F)c2Cl)cc1N
InChIInChI=1S/C11H6ClFN2S/c12-11-6(2-1-3-7(11)13)9-4-8(15)10(5-14)16-9/h1-4H,15H2
InChIKeyYXTGAHWPRYVHOS-UHFFFAOYSA-N
MW252.70 g/mol
LogP3.66
Rot. Bonds1

About 3-amino-5-(2-chloro-3-fluorophenyl)thiophene-2-carbonitrile

3-amino-5-(2-chloro-3-fluorophenyl)thiophene-2-carbonitrile (PubChem CID 81460998) has the molecular formula C11H6ClFN2S and a molecular weight of 252.70 g/mol. Its IUPAC name is 3-amino-5-(2-chloro-3-fluorophenyl)thiophene-2-carbonitrile.

Molecular Properties

Compound Name3-amino-5-(2-chloro-3-fluorophenyl)thiophene-2-carbonitrile
PubChem CID81460998
Molecular FormulaC11H6ClFN2S
Molecular Weight252.70 g/mol
Exact Mass251.99
IUPAC Name3-amino-5-(2-chloro-3-fluorophenyl)thiophene-2-carbonitrile
SMILESN#Cc1sc(-c2cccc(F)c2Cl)cc1N
InChIInChI=1S/C11H6ClFN2S/c12-11-6(2-1-3-7(11)13)9-4-8(15)10(5-14)16-9/h1-4H,15H2
InChIKeyYXTGAHWPRYVHOS-UHFFFAOYSA-N
XLogP3.66
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.70
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-amino-5-(2-chloro-3-fluorophenyl)thiophene-2-carbonitrile?
The IUPAC name of 3-amino-5-(2-chloro-3-fluorophenyl)thiophene-2-carbonitrile (CID 81460998) is 3-amino-5-(2-chloro-3-fluorophenyl)thiophene-2-carbonitrile.
What is the SMILES notation for 3-amino-5-(2-chloro-3-fluorophenyl)thiophene-2-carbonitrile?
The canonical SMILES for 3-amino-5-(2-chloro-3-fluorophenyl)thiophene-2-carbonitrile is N#Cc1sc(-c2cccc(F)c2Cl)cc1N.
What is the InChIKey of 3-amino-5-(2-chloro-3-fluorophenyl)thiophene-2-carbonitrile?
The InChIKey is YXTGAHWPRYVHOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6ClFN2S/c12-11-6(2-1-3-7(11)13)9-4-8(15)10(5-14)16-9/h1-4H,15H2.
What are the key properties of 3-amino-5-(2-chloro-3-fluorophenyl)thiophene-2-carbonitrile?
3-amino-5-(2-chloro-3-fluorophenyl)thiophene-2-carbonitrile has a molecular weight of 252.70 g/mol, XLogP of 3.66, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-(2-chloro-3-fluorophenyl)thiophene-2-carbonitrile is sourced from PubChem (CID 81460998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).