5-[(4-amino-3-fluorophenyl)sulfinylmethyl]-2-fluorobenzonitrile

C14H10F2N2OS — CID 107889584

IUPAC5-[(4-amino-3-fluorophenyl)sulfinylmethyl]-2-fluorobenzonitrile
SMILESN#Cc1cc(CS(=O)c2ccc(N)c(F)c2)ccc1F
InChIInChI=1S/C14H10F2N2OS/c15-12-3-1-9(5-10(12)7-17)8-20(19)11-2-4-14(18)13(16)6-11/h1-6H,8,18H2
InChIKeyWSGISSVQHCGWOP-UHFFFAOYSA-N
MW292.31 g/mol
LogP2.73
Rot. Bonds3

About 5-[(4-amino-3-fluorophenyl)sulfinylmethyl]-2-fluorobenzonitrile

5-[(4-amino-3-fluorophenyl)sulfinylmethyl]-2-fluorobenzonitrile (PubChem CID 107889584) has the molecular formula C14H10F2N2OS and a molecular weight of 292.31 g/mol. Its IUPAC name is 5-[(4-amino-3-fluorophenyl)sulfinylmethyl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name5-[(4-amino-3-fluorophenyl)sulfinylmethyl]-2-fluorobenzonitrile
PubChem CID107889584
Molecular FormulaC14H10F2N2OS
Molecular Weight292.31 g/mol
Exact Mass292.05
IUPAC Name5-[(4-amino-3-fluorophenyl)sulfinylmethyl]-2-fluorobenzonitrile
SMILESN#Cc1cc(CS(=O)c2ccc(N)c(F)c2)ccc1F
InChIInChI=1S/C14H10F2N2OS/c15-12-3-1-9(5-10(12)7-17)8-20(19)11-2-4-14(18)13(16)6-11/h1-6H,8,18H2
InChIKeyWSGISSVQHCGWOP-UHFFFAOYSA-N
XLogP2.73
TPSA66.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.31
LogP ≤ 52.73
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

4-[(4-amino-3-fluorophenyl)sulfinylmethyl]-2-methoxybenzonitrile
CID 106794550
4-[(3,4-dichlorophenyl)methylsulfinyl]-2-fluoroaniline
CID 81190837
5-[(3-amino-4-pyridinyl)sulfinylmethyl]-2-fluorobenzonitrile
CID 107885897
5-[(2,5-difluorophenyl)sulfinylmethyl]-2-fluorobenzonitrile
CID 107894573
2-fluoro-4-[(4-propan-2-ylphenyl)methylsulfinyl]aniline
CID 81191175
2-fluoro-4-[(3-nitrophenyl)methylsulfinyl]aniline
CID 81190058
2-chloro-5-[(3,4-difluorophenyl)sulfinylmethyl]aniline
CID 61289028
4-[(3,4-difluorophenyl)methylsulfinyl]-2-methylaniline
CID 82935438
(3-cyano-4-fluorophenyl)methyl 4-amino-3-fluorobenzoate
CID 103758706
5-[(3,5-dimethylphenyl)methylsulfinylmethyl]-2-fluorobenzonitrile
CID 107894584
2-[(3,4-difluorophenyl)sulfinylmethyl]-4-fluorobenzonitrile
CID 107909381
2-fluoro-4-[(1-methylpyrazol-3-yl)methylsulfinyl]aniline
CID 82882069

Frequently Asked Questions

What is the IUPAC name of 5-[(4-amino-3-fluorophenyl)sulfinylmethyl]-2-fluorobenzonitrile?
The IUPAC name of 5-[(4-amino-3-fluorophenyl)sulfinylmethyl]-2-fluorobenzonitrile (CID 107889584) is 5-[(4-amino-3-fluorophenyl)sulfinylmethyl]-2-fluorobenzonitrile.
What is the SMILES notation for 5-[(4-amino-3-fluorophenyl)sulfinylmethyl]-2-fluorobenzonitrile?
The canonical SMILES for 5-[(4-amino-3-fluorophenyl)sulfinylmethyl]-2-fluorobenzonitrile is N#Cc1cc(CS(=O)c2ccc(N)c(F)c2)ccc1F.
What is the InChIKey of 5-[(4-amino-3-fluorophenyl)sulfinylmethyl]-2-fluorobenzonitrile?
The InChIKey is WSGISSVQHCGWOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F2N2OS/c15-12-3-1-9(5-10(12)7-17)8-20(19)11-2-4-14(18)13(16)6-11/h1-6H,8,18H2.
What are the key properties of 5-[(4-amino-3-fluorophenyl)sulfinylmethyl]-2-fluorobenzonitrile?
5-[(4-amino-3-fluorophenyl)sulfinylmethyl]-2-fluorobenzonitrile has a molecular weight of 292.31 g/mol, XLogP of 2.73, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-amino-3-fluorophenyl)sulfinylmethyl]-2-fluorobenzonitrile is sourced from PubChem (CID 107889584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).