2-[(4-amino-2-fluorophenyl)sulfanylmethyl]-4-fluorobenzonitrile

C14H10F2N2S — CID 64767748

IUPAC2-[(4-amino-2-fluorophenyl)sulfanylmethyl]-4-fluorobenzonitrile
SMILESN#Cc1ccc(F)cc1CSc1ccc(N)cc1F
InChIInChI=1S/C14H10F2N2S/c15-11-2-1-9(7-17)10(5-11)8-19-14-4-3-12(18)6-13(14)16/h1-6H,8,18H2
InChIKeyWNMJHBYVJQLBLU-UHFFFAOYSA-N
MW276.31 g/mol
LogP3.71
Rot. Bonds3

About 2-[(4-amino-2-fluorophenyl)sulfanylmethyl]-4-fluorobenzonitrile

2-[(4-amino-2-fluorophenyl)sulfanylmethyl]-4-fluorobenzonitrile (PubChem CID 64767748) has the molecular formula C14H10F2N2S and a molecular weight of 276.31 g/mol. Its IUPAC name is 2-[(4-amino-2-fluorophenyl)sulfanylmethyl]-4-fluorobenzonitrile.

Molecular Properties

Compound Name2-[(4-amino-2-fluorophenyl)sulfanylmethyl]-4-fluorobenzonitrile
PubChem CID64767748
Molecular FormulaC14H10F2N2S
Molecular Weight276.31 g/mol
Exact Mass276.05
IUPAC Name2-[(4-amino-2-fluorophenyl)sulfanylmethyl]-4-fluorobenzonitrile
SMILESN#Cc1ccc(F)cc1CSc1ccc(N)cc1F
InChIInChI=1S/C14H10F2N2S/c15-11-2-1-9(7-17)10(5-11)8-19-14-4-3-12(18)6-13(14)16/h1-6H,8,18H2
InChIKeyWNMJHBYVJQLBLU-UHFFFAOYSA-N
XLogP3.71
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.31
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-amino-2-fluorophenyl)sulfanylmethyl]-4-fluorobenzonitrile?
The IUPAC name of 2-[(4-amino-2-fluorophenyl)sulfanylmethyl]-4-fluorobenzonitrile (CID 64767748) is 2-[(4-amino-2-fluorophenyl)sulfanylmethyl]-4-fluorobenzonitrile.
What is the SMILES notation for 2-[(4-amino-2-fluorophenyl)sulfanylmethyl]-4-fluorobenzonitrile?
The canonical SMILES for 2-[(4-amino-2-fluorophenyl)sulfanylmethyl]-4-fluorobenzonitrile is N#Cc1ccc(F)cc1CSc1ccc(N)cc1F.
What is the InChIKey of 2-[(4-amino-2-fluorophenyl)sulfanylmethyl]-4-fluorobenzonitrile?
The InChIKey is WNMJHBYVJQLBLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F2N2S/c15-11-2-1-9(7-17)10(5-11)8-19-14-4-3-12(18)6-13(14)16/h1-6H,8,18H2.
What are the key properties of 2-[(4-amino-2-fluorophenyl)sulfanylmethyl]-4-fluorobenzonitrile?
2-[(4-amino-2-fluorophenyl)sulfanylmethyl]-4-fluorobenzonitrile has a molecular weight of 276.31 g/mol, XLogP of 3.71, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-amino-2-fluorophenyl)sulfanylmethyl]-4-fluorobenzonitrile is sourced from PubChem (CID 64767748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).