2-[1-(5-chlorothiophen-2-yl)ethylamino]-6-fluorobenzonitrile

C13H10ClFN2S — CID 43429091

IUPAC2-[1-(5-chlorothiophen-2-yl)ethylamino]-6-fluorobenzonitrile
SMILESCC(Nc1cccc(F)c1C#N)c1ccc(Cl)s1
InChIInChI=1S/C13H10ClFN2S/c1-8(12-5-6-13(14)18-12)17-11-4-2-3-10(15)9(11)7-16/h2-6,8,17H,1H3
InChIKeyAUMMHCFEWIRCML-UHFFFAOYSA-N
MW280.76 g/mol
LogP4.59
Rot. Bonds3

About 2-[1-(5-chlorothiophen-2-yl)ethylamino]-6-fluorobenzonitrile

2-[1-(5-chlorothiophen-2-yl)ethylamino]-6-fluorobenzonitrile (PubChem CID 43429091) has the molecular formula C13H10ClFN2S and a molecular weight of 280.76 g/mol. Its IUPAC name is 2-[1-(5-chlorothiophen-2-yl)ethylamino]-6-fluorobenzonitrile.

Molecular Properties

Compound Name2-[1-(5-chlorothiophen-2-yl)ethylamino]-6-fluorobenzonitrile
PubChem CID43429091
Molecular FormulaC13H10ClFN2S
Molecular Weight280.76 g/mol
Exact Mass280.02
IUPAC Name2-[1-(5-chlorothiophen-2-yl)ethylamino]-6-fluorobenzonitrile
SMILESCC(Nc1cccc(F)c1C#N)c1ccc(Cl)s1
InChIInChI=1S/C13H10ClFN2S/c1-8(12-5-6-13(14)18-12)17-11-4-2-3-10(15)9(11)7-16/h2-6,8,17H,1H3
InChIKeyAUMMHCFEWIRCML-UHFFFAOYSA-N
XLogP4.59
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.76
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(5-chlorothiophen-2-yl)ethylamino]-6-fluorobenzonitrile?
The IUPAC name of 2-[1-(5-chlorothiophen-2-yl)ethylamino]-6-fluorobenzonitrile (CID 43429091) is 2-[1-(5-chlorothiophen-2-yl)ethylamino]-6-fluorobenzonitrile.
What is the SMILES notation for 2-[1-(5-chlorothiophen-2-yl)ethylamino]-6-fluorobenzonitrile?
The canonical SMILES for 2-[1-(5-chlorothiophen-2-yl)ethylamino]-6-fluorobenzonitrile is CC(Nc1cccc(F)c1C#N)c1ccc(Cl)s1.
What is the InChIKey of 2-[1-(5-chlorothiophen-2-yl)ethylamino]-6-fluorobenzonitrile?
The InChIKey is AUMMHCFEWIRCML-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClFN2S/c1-8(12-5-6-13(14)18-12)17-11-4-2-3-10(15)9(11)7-16/h2-6,8,17H,1H3.
What are the key properties of 2-[1-(5-chlorothiophen-2-yl)ethylamino]-6-fluorobenzonitrile?
2-[1-(5-chlorothiophen-2-yl)ethylamino]-6-fluorobenzonitrile has a molecular weight of 280.76 g/mol, XLogP of 4.59, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(5-chlorothiophen-2-yl)ethylamino]-6-fluorobenzonitrile is sourced from PubChem (CID 43429091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).