2-[(3,4-difluorophenyl)methylamino]thiophene-3-carbonitrile

C12H8F2N2S — CID 83308262

IUPAC2-[(3,4-difluorophenyl)methylamino]thiophene-3-carbonitrile
SMILESN#Cc1ccsc1NCc1ccc(F)c(F)c1
InChIInChI=1S/C12H8F2N2S/c13-10-2-1-8(5-11(10)14)7-16-12-9(6-15)3-4-17-12/h1-5,16H,7H2
InChIKeyMUQJORUAKBRGHY-UHFFFAOYSA-N
MW250.27 g/mol
LogP3.51
Rot. Bonds3

About 2-[(3,4-difluorophenyl)methylamino]thiophene-3-carbonitrile

2-[(3,4-difluorophenyl)methylamino]thiophene-3-carbonitrile (PubChem CID 83308262) has the molecular formula C12H8F2N2S and a molecular weight of 250.27 g/mol. Its IUPAC name is 2-[(3,4-difluorophenyl)methylamino]thiophene-3-carbonitrile.

Molecular Properties

Compound Name2-[(3,4-difluorophenyl)methylamino]thiophene-3-carbonitrile
PubChem CID83308262
Molecular FormulaC12H8F2N2S
Molecular Weight250.27 g/mol
Exact Mass250.04
IUPAC Name2-[(3,4-difluorophenyl)methylamino]thiophene-3-carbonitrile
SMILESN#Cc1ccsc1NCc1ccc(F)c(F)c1
InChIInChI=1S/C12H8F2N2S/c13-10-2-1-8(5-11(10)14)7-16-12-9(6-15)3-4-17-12/h1-5,16H,7H2
InChIKeyMUQJORUAKBRGHY-UHFFFAOYSA-N
XLogP3.51
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.27
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-difluorophenyl)methylamino]thiophene-3-carbonitrile?
The IUPAC name of 2-[(3,4-difluorophenyl)methylamino]thiophene-3-carbonitrile (CID 83308262) is 2-[(3,4-difluorophenyl)methylamino]thiophene-3-carbonitrile.
What is the SMILES notation for 2-[(3,4-difluorophenyl)methylamino]thiophene-3-carbonitrile?
The canonical SMILES for 2-[(3,4-difluorophenyl)methylamino]thiophene-3-carbonitrile is N#Cc1ccsc1NCc1ccc(F)c(F)c1.
What is the InChIKey of 2-[(3,4-difluorophenyl)methylamino]thiophene-3-carbonitrile?
The InChIKey is MUQJORUAKBRGHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F2N2S/c13-10-2-1-8(5-11(10)14)7-16-12-9(6-15)3-4-17-12/h1-5,16H,7H2.
What are the key properties of 2-[(3,4-difluorophenyl)methylamino]thiophene-3-carbonitrile?
2-[(3,4-difluorophenyl)methylamino]thiophene-3-carbonitrile has a molecular weight of 250.27 g/mol, XLogP of 3.51, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-difluorophenyl)methylamino]thiophene-3-carbonitrile is sourced from PubChem (CID 83308262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).