2-[(5-chlorothiophen-2-yl)methylamino]-6-fluorobenzonitrile

C12H8ClFN2S — CID 34010597

IUPAC2-[(5-chlorothiophen-2-yl)methylamino]-6-fluorobenzonitrile
SMILESN#Cc1c(F)cccc1NCc1ccc(Cl)s1
InChIInChI=1S/C12H8ClFN2S/c13-12-5-4-8(17-12)7-16-11-3-1-2-10(14)9(11)6-15/h1-5,16H,7H2
InChIKeyFDVZYIGFMHMKKY-UHFFFAOYSA-N
MW266.73 g/mol
LogP4.02
Rot. Bonds3

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

2-[(5-chlorothiophen-2-yl)methylamino]-6-fluorobenzonitrile (PubChem CID 34010597) has the molecular formula C12H8ClFN2S and a molecular weight of 266.73 g/mol. Its IUPAC name is 2-[(5-chlorothiophen-2-yl)methylamino]-6-fluorobenzonitrile.

Molecular Properties

Compound Name2-[(5-chlorothiophen-2-yl)methylamino]-6-fluorobenzonitrile
PubChem CID34010597
Molecular FormulaC12H8ClFN2S
Molecular Weight266.73 g/mol
Exact Mass266.01
IUPAC Name2-[(5-chlorothiophen-2-yl)methylamino]-6-fluorobenzonitrile
SMILESN#Cc1c(F)cccc1NCc1ccc(Cl)s1
InChIInChI=1S/C12H8ClFN2S/c13-12-5-4-8(17-12)7-16-11-3-1-2-10(14)9(11)6-15/h1-5,16H,7H2
InChIKeyFDVZYIGFMHMKKY-UHFFFAOYSA-N
XLogP4.02
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.73
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-chlorothiophen-2-yl)methylamino]-6-fluorobenzonitrile?
The IUPAC name of 2-[(5-chlorothiophen-2-yl)methylamino]-6-fluorobenzonitrile (CID 34010597) is 2-[(5-chlorothiophen-2-yl)methylamino]-6-fluorobenzonitrile.
What is the SMILES notation for 2-[(5-chlorothiophen-2-yl)methylamino]-6-fluorobenzonitrile?
The canonical SMILES for 2-[(5-chlorothiophen-2-yl)methylamino]-6-fluorobenzonitrile is N#Cc1c(F)cccc1NCc1ccc(Cl)s1.
What is the InChIKey of 2-[(5-chlorothiophen-2-yl)methylamino]-6-fluorobenzonitrile?
The InChIKey is FDVZYIGFMHMKKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClFN2S/c13-12-5-4-8(17-12)7-16-11-3-1-2-10(14)9(11)6-15/h1-5,16H,7H2.
What are the key properties of 2-[(5-chlorothiophen-2-yl)methylamino]-6-fluorobenzonitrile?
2-[(5-chlorothiophen-2-yl)methylamino]-6-fluorobenzonitrile has a molecular weight of 266.73 g/mol, XLogP of 4.02, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chlorothiophen-2-yl)methylamino]-6-fluorobenzonitrile is sourced from PubChem (CID 34010597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).