3-[(2-amino-5-fluorophenyl)sulfanylmethyl]-2-fluorobenzonitrile

C14H10F2N2S — CID 107118300

IUPAC3-[(2-amino-5-fluorophenyl)sulfanylmethyl]-2-fluorobenzonitrile
SMILESN#Cc1cccc(CSc2cc(F)ccc2N)c1F
InChIInChI=1S/C14H10F2N2S/c15-11-4-5-12(18)13(6-11)19-8-10-3-1-2-9(7-17)14(10)16/h1-6H,8,18H2
InChIKeyUPUQMLGUKDMZKL-UHFFFAOYSA-N
MW276.31 g/mol
LogP3.71
Rot. Bonds3

About 3-[(2-amino-5-fluorophenyl)sulfanylmethyl]-2-fluorobenzonitrile

3-[(2-amino-5-fluorophenyl)sulfanylmethyl]-2-fluorobenzonitrile (PubChem CID 107118300) has the molecular formula C14H10F2N2S and a molecular weight of 276.31 g/mol. Its IUPAC name is 3-[(2-amino-5-fluorophenyl)sulfanylmethyl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name3-[(2-amino-5-fluorophenyl)sulfanylmethyl]-2-fluorobenzonitrile
PubChem CID107118300
Molecular FormulaC14H10F2N2S
Molecular Weight276.31 g/mol
Exact Mass276.05
IUPAC Name3-[(2-amino-5-fluorophenyl)sulfanylmethyl]-2-fluorobenzonitrile
SMILESN#Cc1cccc(CSc2cc(F)ccc2N)c1F
InChIInChI=1S/C14H10F2N2S/c15-11-4-5-12(18)13(6-11)19-8-10-3-1-2-9(7-17)14(10)16/h1-6H,8,18H2
InChIKeyUPUQMLGUKDMZKL-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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Related Compounds

2-[(2-amino-5-fluorophenyl)sulfanylmethyl]benzonitrile
CID 79148127
3-[(2,4-difluorophenyl)sulfanylmethyl]-2-fluorobenzonitrile
CID 103912232
2-fluoro-3-[(2-hydroxyphenyl)sulfanylmethyl]benzonitrile
CID 113350332
3-[(3-amino-2-pyridinyl)sulfanylmethyl]-2-fluorobenzonitrile
CID 107118270
3-[[4-(aminomethyl)phenyl]sulfanylmethyl]-2-fluorobenzonitrile
CID 107119986
5-[(2-amino-5-fluorophenyl)sulfanylmethyl]-2-methoxybenzonitrile
CID 79147816
2-fluoro-3-[(4-propan-2-ylphenyl)sulfanylmethyl]benzonitrile
CID 107118316
3-(1-aminopropan-2-ylsulfanylmethyl)-2-fluorobenzonitrile
CID 107118287
2-(2-amino-5-fluorophenyl)sulfanyl-N-(2-cyanophenyl)acetamide
CID 79127543
2-[(2,3-difluorophenyl)methylsulfanyl]-4-methylaniline
CID 79142132
2-[(2-ethoxyphenyl)methylsulfanyl]-4-fluoroaniline
CID 79143702
2-[(3-aminophenyl)sulfanylmethyl]-4-fluorobenzonitrile
CID 79133944

Frequently Asked Questions

What is the IUPAC name of 3-[(2-amino-5-fluorophenyl)sulfanylmethyl]-2-fluorobenzonitrile?
The IUPAC name of 3-[(2-amino-5-fluorophenyl)sulfanylmethyl]-2-fluorobenzonitrile (CID 107118300) is 3-[(2-amino-5-fluorophenyl)sulfanylmethyl]-2-fluorobenzonitrile.
What is the SMILES notation for 3-[(2-amino-5-fluorophenyl)sulfanylmethyl]-2-fluorobenzonitrile?
The canonical SMILES for 3-[(2-amino-5-fluorophenyl)sulfanylmethyl]-2-fluorobenzonitrile is N#Cc1cccc(CSc2cc(F)ccc2N)c1F.
What is the InChIKey of 3-[(2-amino-5-fluorophenyl)sulfanylmethyl]-2-fluorobenzonitrile?
The InChIKey is UPUQMLGUKDMZKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F2N2S/c15-11-4-5-12(18)13(6-11)19-8-10-3-1-2-9(7-17)14(10)16/h1-6H,8,18H2.
What are the key properties of 3-[(2-amino-5-fluorophenyl)sulfanylmethyl]-2-fluorobenzonitrile?
3-[(2-amino-5-fluorophenyl)sulfanylmethyl]-2-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 3-[(2-amino-5-fluorophenyl)sulfanylmethyl]-2-fluorobenzonitrile is sourced from PubChem (CID 107118300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).