3-[(3,4-difluorophenyl)sulfinylmethyl]-5-methoxyaniline

C14H13F2NO2S — CID 81155187

IUPAC3-[(3,4-difluorophenyl)sulfinylmethyl]-5-methoxyaniline
SMILESCOc1cc(N)cc(CS(=O)c2ccc(F)c(F)c2)c1
InChIInChI=1S/C14H13F2NO2S/c1-19-11-5-9(4-10(17)6-11)8-20(18)12-2-3-13(15)14(16)7-12/h2-7H,8,17H2,1H3
InChIKeyZZUVLDDESSWSKS-UHFFFAOYSA-N
MW297.33 g/mol
LogP2.86
Rot. Bonds4

About 3-[(3,4-difluorophenyl)sulfinylmethyl]-5-methoxyaniline

3-[(3,4-difluorophenyl)sulfinylmethyl]-5-methoxyaniline (PubChem CID 81155187) has the molecular formula C14H13F2NO2S and a molecular weight of 297.33 g/mol. Its IUPAC name is 3-[(3,4-difluorophenyl)sulfinylmethyl]-5-methoxyaniline.

Molecular Properties

Compound Name3-[(3,4-difluorophenyl)sulfinylmethyl]-5-methoxyaniline
PubChem CID81155187
Molecular FormulaC14H13F2NO2S
Molecular Weight297.33 g/mol
Exact Mass297.06
IUPAC Name3-[(3,4-difluorophenyl)sulfinylmethyl]-5-methoxyaniline
SMILESCOc1cc(N)cc(CS(=O)c2ccc(F)c(F)c2)c1
InChIInChI=1S/C14H13F2NO2S/c1-19-11-5-9(4-10(17)6-11)8-20(18)12-2-3-13(15)14(16)7-12/h2-7H,8,17H2,1H3
InChIKeyZZUVLDDESSWSKS-UHFFFAOYSA-N
XLogP2.86
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.33
LogP ≤ 52.86
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 3-[(3,4-difluorophenyl)sulfinylmethyl]-5-methoxyaniline?
The IUPAC name of 3-[(3,4-difluorophenyl)sulfinylmethyl]-5-methoxyaniline (CID 81155187) is 3-[(3,4-difluorophenyl)sulfinylmethyl]-5-methoxyaniline.
What is the SMILES notation for 3-[(3,4-difluorophenyl)sulfinylmethyl]-5-methoxyaniline?
The canonical SMILES for 3-[(3,4-difluorophenyl)sulfinylmethyl]-5-methoxyaniline is COc1cc(N)cc(CS(=O)c2ccc(F)c(F)c2)c1.
What is the InChIKey of 3-[(3,4-difluorophenyl)sulfinylmethyl]-5-methoxyaniline?
The InChIKey is ZZUVLDDESSWSKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F2NO2S/c1-19-11-5-9(4-10(17)6-11)8-20(18)12-2-3-13(15)14(16)7-12/h2-7H,8,17H2,1H3.
What are the key properties of 3-[(3,4-difluorophenyl)sulfinylmethyl]-5-methoxyaniline?
3-[(3,4-difluorophenyl)sulfinylmethyl]-5-methoxyaniline has a molecular weight of 297.33 g/mol, XLogP of 2.86, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,4-difluorophenyl)sulfinylmethyl]-5-methoxyaniline is sourced from PubChem (CID 81155187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).