4-[(4-amino-3-fluorophenyl)sulfinylmethyl]-2-methoxybenzonitrile

C15H13FN2O2S — CID 106794550

IUPAC4-[(4-amino-3-fluorophenyl)sulfinylmethyl]-2-methoxybenzonitrile
SMILESCOc1cc(CS(=O)c2ccc(N)c(F)c2)ccc1C#N
InChIInChI=1S/C15H13FN2O2S/c1-20-15-6-10(2-3-11(15)8-17)9-21(19)12-4-5-14(18)13(16)7-12/h2-7H,9,18H2,1H3
InChIKeyTXBRVDNIVOHBTK-UHFFFAOYSA-N
MW304.35 g/mol
LogP2.60
Rot. Bonds4

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

4-[(4-amino-3-fluorophenyl)sulfinylmethyl]-2-methoxybenzonitrile (PubChem CID 106794550) has the molecular formula C15H13FN2O2S and a molecular weight of 304.35 g/mol. Its IUPAC name is 4-[(4-amino-3-fluorophenyl)sulfinylmethyl]-2-methoxybenzonitrile.

Molecular Properties

Compound Name4-[(4-amino-3-fluorophenyl)sulfinylmethyl]-2-methoxybenzonitrile
PubChem CID106794550
Molecular FormulaC15H13FN2O2S
Molecular Weight304.35 g/mol
Exact Mass304.07
IUPAC Name4-[(4-amino-3-fluorophenyl)sulfinylmethyl]-2-methoxybenzonitrile
SMILESCOc1cc(CS(=O)c2ccc(N)c(F)c2)ccc1C#N
InChIInChI=1S/C15H13FN2O2S/c1-20-15-6-10(2-3-11(15)8-17)9-21(19)12-4-5-14(18)13(16)7-12/h2-7H,9,18H2,1H3
InChIKeyTXBRVDNIVOHBTK-UHFFFAOYSA-N
XLogP2.60
TPSA76.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[(4-amino-3-fluorophenyl)sulfinylmethyl]-2-fluorobenzonitrile
CID 107889584
4-[(3,4-dichlorophenyl)methylsulfinyl]-2-fluoroaniline
CID 81190837
4-(tert-butylsulfinylmethyl)-2-methoxybenzonitrile
CID 106794411
2-fluoro-4-[(4-propan-2-ylphenyl)methylsulfinyl]aniline
CID 81191175
2-fluoro-4-[(3-nitrophenyl)methylsulfinyl]aniline
CID 81190058
2-fluoro-4-(methoxymethylsulfinyl)aniline
CID 81191003
2-fluoro-4-[(2-fluoro-4-methoxyphenyl)methylsulfinyl]aniline
CID 102879980
2-fluoro-4-[2-(4-methoxyphenyl)ethylsulfinyl]aniline
CID 81191169
2-[(4-amino-3-methylphenyl)sulfinylmethyl]-4-fluorobenzonitrile
CID 107909576
2-methoxy-4-(3-methoxypropylsulfinylmethyl)benzonitrile
CID 106794395
4-[(3,4-difluorophenyl)methylsulfinyl]-2-methylaniline
CID 82935438
3-[(3,4-difluorophenyl)sulfinylmethyl]-5-methoxyaniline
CID 81155187

Frequently Asked Questions

What is the IUPAC name of 4-[(4-amino-3-fluorophenyl)sulfinylmethyl]-2-methoxybenzonitrile?
The IUPAC name of 4-[(4-amino-3-fluorophenyl)sulfinylmethyl]-2-methoxybenzonitrile (CID 106794550) is 4-[(4-amino-3-fluorophenyl)sulfinylmethyl]-2-methoxybenzonitrile.
What is the SMILES notation for 4-[(4-amino-3-fluorophenyl)sulfinylmethyl]-2-methoxybenzonitrile?
The canonical SMILES for 4-[(4-amino-3-fluorophenyl)sulfinylmethyl]-2-methoxybenzonitrile is COc1cc(CS(=O)c2ccc(N)c(F)c2)ccc1C#N.
What is the InChIKey of 4-[(4-amino-3-fluorophenyl)sulfinylmethyl]-2-methoxybenzonitrile?
The InChIKey is TXBRVDNIVOHBTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13FN2O2S/c1-20-15-6-10(2-3-11(15)8-17)9-21(19)12-4-5-14(18)13(16)7-12/h2-7H,9,18H2,1H3.
What are the key properties of 4-[(4-amino-3-fluorophenyl)sulfinylmethyl]-2-methoxybenzonitrile?
4-[(4-amino-3-fluorophenyl)sulfinylmethyl]-2-methoxybenzonitrile has a molecular weight of 304.35 g/mol, XLogP of 2.60, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-amino-3-fluorophenyl)sulfinylmethyl]-2-methoxybenzonitrile is sourced from PubChem (CID 106794550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).