2-[1-(2,5-dimethylthiophen-3-yl)ethylamino]-6-fluorobenzonitrile

C15H15FN2S — CID 43429079

IUPAC2-[1-(2,5-dimethylthiophen-3-yl)ethylamino]-6-fluorobenzonitrile
SMILESCc1cc(C(C)Nc2cccc(F)c2C#N)c(C)s1
InChIInChI=1S/C15H15FN2S/c1-9-7-12(11(3)19-9)10(2)18-15-6-4-5-14(16)13(15)8-17/h4-7,10,18H,1-3H3
InChIKeyKTVFYVUATHMJPK-UHFFFAOYSA-N
MW274.36 g/mol
LogP4.55
Rot. Bonds3

About 2-[1-(2,5-dimethylthiophen-3-yl)ethylamino]-6-fluorobenzonitrile

2-[1-(2,5-dimethylthiophen-3-yl)ethylamino]-6-fluorobenzonitrile (PubChem CID 43429079) has the molecular formula C15H15FN2S and a molecular weight of 274.36 g/mol. Its IUPAC name is 2-[1-(2,5-dimethylthiophen-3-yl)ethylamino]-6-fluorobenzonitrile.

Molecular Properties

Compound Name2-[1-(2,5-dimethylthiophen-3-yl)ethylamino]-6-fluorobenzonitrile
PubChem CID43429079
Molecular FormulaC15H15FN2S
Molecular Weight274.36 g/mol
Exact Mass274.09
IUPAC Name2-[1-(2,5-dimethylthiophen-3-yl)ethylamino]-6-fluorobenzonitrile
SMILESCc1cc(C(C)Nc2cccc(F)c2C#N)c(C)s1
InChIInChI=1S/C15H15FN2S/c1-9-7-12(11(3)19-9)10(2)18-15-6-4-5-14(16)13(15)8-17/h4-7,10,18H,1-3H3
InChIKeyKTVFYVUATHMJPK-UHFFFAOYSA-N
XLogP4.55
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,5-dimethylthiophen-3-yl)ethylamino]-6-fluorobenzonitrile?
The IUPAC name of 2-[1-(2,5-dimethylthiophen-3-yl)ethylamino]-6-fluorobenzonitrile (CID 43429079) is 2-[1-(2,5-dimethylthiophen-3-yl)ethylamino]-6-fluorobenzonitrile.
What is the SMILES notation for 2-[1-(2,5-dimethylthiophen-3-yl)ethylamino]-6-fluorobenzonitrile?
The canonical SMILES for 2-[1-(2,5-dimethylthiophen-3-yl)ethylamino]-6-fluorobenzonitrile is Cc1cc(C(C)Nc2cccc(F)c2C#N)c(C)s1.
What is the InChIKey of 2-[1-(2,5-dimethylthiophen-3-yl)ethylamino]-6-fluorobenzonitrile?
The InChIKey is KTVFYVUATHMJPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15FN2S/c1-9-7-12(11(3)19-9)10(2)18-15-6-4-5-14(16)13(15)8-17/h4-7,10,18H,1-3H3.
What are the key properties of 2-[1-(2,5-dimethylthiophen-3-yl)ethylamino]-6-fluorobenzonitrile?
2-[1-(2,5-dimethylthiophen-3-yl)ethylamino]-6-fluorobenzonitrile has a molecular weight of 274.36 g/mol, XLogP of 4.55, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,5-dimethylthiophen-3-yl)ethylamino]-6-fluorobenzonitrile is sourced from PubChem (CID 43429079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).