3-[(2,5-difluorophenyl)sulfinylmethyl]-4-ethoxyaniline

C15H15F2NO2S — CID 61288253

IUPAC3-[(2,5-difluorophenyl)sulfinylmethyl]-4-ethoxyaniline
SMILESCCOc1ccc(N)cc1CS(=O)c1cc(F)ccc1F
InChIInChI=1S/C15H15F2NO2S/c1-2-20-14-6-4-12(18)7-10(14)9-21(19)15-8-11(16)3-5-13(15)17/h3-8H,2,9,18H2,1H3
InChIKeyHRTYQYUHURZHEA-UHFFFAOYSA-N
MW311.35 g/mol
LogP3.25
Rot. Bonds5

About 3-[(2,5-difluorophenyl)sulfinylmethyl]-4-ethoxyaniline

3-[(2,5-difluorophenyl)sulfinylmethyl]-4-ethoxyaniline (PubChem CID 61288253) has the molecular formula C15H15F2NO2S and a molecular weight of 311.35 g/mol. Its IUPAC name is 3-[(2,5-difluorophenyl)sulfinylmethyl]-4-ethoxyaniline.

Molecular Properties

Compound Name3-[(2,5-difluorophenyl)sulfinylmethyl]-4-ethoxyaniline
PubChem CID61288253
Molecular FormulaC15H15F2NO2S
Molecular Weight311.35 g/mol
Exact Mass311.08
IUPAC Name3-[(2,5-difluorophenyl)sulfinylmethyl]-4-ethoxyaniline
SMILESCCOc1ccc(N)cc1CS(=O)c1cc(F)ccc1F
InChIInChI=1S/C15H15F2NO2S/c1-2-20-14-6-4-12(18)7-10(14)9-21(19)15-8-11(16)3-5-13(15)17/h3-8H,2,9,18H2,1H3
InChIKeyHRTYQYUHURZHEA-UHFFFAOYSA-N
XLogP3.25
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.35
LogP ≤ 53.25
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-ethoxy-3-[(2-methoxyphenyl)sulfinylmethyl]aniline
CID 61292263
3-[(2,5-difluorophenoxy)methyl]-4-ethoxyaniline
CID 63268978
4-ethoxy-3-[(4-methylphenyl)sulfinylmethyl]aniline
CID 61302597
[3-[(2,5-difluorophenyl)sulfinylmethyl]-4-methoxyphenyl]methanamine
CID 64653492
3-[(2,6-dichlorophenyl)sulfinylmethyl]-4-ethoxyaniline
CID 115477582
4-ethoxy-3-[(3-methylphenyl)sulfinylmethyl]aniline
CID 61288075
2-(2-ethoxy-5-fluorophenyl)acetaldehyde
CID 83876013
4-fluoro-2-[(2-methoxy-5-methylphenyl)methylsulfinyl]aniline
CID 81182817
3-[(2-chloro-4-fluorophenyl)methylsulfinyl]-4-methylaniline
CID 81184033
3-[(2-bromo-4-fluorophenyl)methylsulfinyl]-4-methylaniline
CID 81191015
3-[(3-chloro-4-fluorophenyl)sulfinylmethyl]-4-methoxyaniline
CID 115477239
3-(diethylaminomethyl)-4-ethoxyaniline
CID 12703368

Frequently Asked Questions

What is the IUPAC name of 3-[(2,5-difluorophenyl)sulfinylmethyl]-4-ethoxyaniline?
The IUPAC name of 3-[(2,5-difluorophenyl)sulfinylmethyl]-4-ethoxyaniline (CID 61288253) is 3-[(2,5-difluorophenyl)sulfinylmethyl]-4-ethoxyaniline.
What is the SMILES notation for 3-[(2,5-difluorophenyl)sulfinylmethyl]-4-ethoxyaniline?
The canonical SMILES for 3-[(2,5-difluorophenyl)sulfinylmethyl]-4-ethoxyaniline is CCOc1ccc(N)cc1CS(=O)c1cc(F)ccc1F.
What is the InChIKey of 3-[(2,5-difluorophenyl)sulfinylmethyl]-4-ethoxyaniline?
The InChIKey is HRTYQYUHURZHEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F2NO2S/c1-2-20-14-6-4-12(18)7-10(14)9-21(19)15-8-11(16)3-5-13(15)17/h3-8H,2,9,18H2,1H3.
What are the key properties of 3-[(2,5-difluorophenyl)sulfinylmethyl]-4-ethoxyaniline?
3-[(2,5-difluorophenyl)sulfinylmethyl]-4-ethoxyaniline has a molecular weight of 311.35 g/mol, XLogP of 3.25, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,5-difluorophenyl)sulfinylmethyl]-4-ethoxyaniline is sourced from PubChem (CID 61288253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).