3,5-difluoro-4-(4-methoxyphenyl)sulfanylaniline

C13H11F2NOS — CID 54902347

IUPAC3,5-difluoro-4-(4-methoxyphenyl)sulfanylaniline
SMILESCOc1ccc(Sc2c(F)cc(N)cc2F)cc1
InChIInChI=1S/C13H11F2NOS/c1-17-9-2-4-10(5-3-9)18-13-11(14)6-8(16)7-12(13)15/h2-7H,16H2,1H3
InChIKeyPAKLFXMAVPZJCP-UHFFFAOYSA-N
MW267.30 g/mol
LogP3.71
Rot. Bonds3

About 3,5-difluoro-4-(4-methoxyphenyl)sulfanylaniline

3,5-difluoro-4-(4-methoxyphenyl)sulfanylaniline (PubChem CID 54902347) has the molecular formula C13H11F2NOS and a molecular weight of 267.30 g/mol. Its IUPAC name is 3,5-difluoro-4-(4-methoxyphenyl)sulfanylaniline.

Molecular Properties

Compound Name3,5-difluoro-4-(4-methoxyphenyl)sulfanylaniline
PubChem CID54902347
Molecular FormulaC13H11F2NOS
Molecular Weight267.30 g/mol
Exact Mass267.05
IUPAC Name3,5-difluoro-4-(4-methoxyphenyl)sulfanylaniline
SMILESCOc1ccc(Sc2c(F)cc(N)cc2F)cc1
InChIInChI=1S/C13H11F2NOS/c1-17-9-2-4-10(5-3-9)18-13-11(14)6-8(16)7-12(13)15/h2-7H,16H2,1H3
InChIKeyPAKLFXMAVPZJCP-UHFFFAOYSA-N
XLogP3.71
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.30
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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Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-4-(4-methoxyphenyl)sulfanylaniline?
The IUPAC name of 3,5-difluoro-4-(4-methoxyphenyl)sulfanylaniline (CID 54902347) is 3,5-difluoro-4-(4-methoxyphenyl)sulfanylaniline.
What is the SMILES notation for 3,5-difluoro-4-(4-methoxyphenyl)sulfanylaniline?
The canonical SMILES for 3,5-difluoro-4-(4-methoxyphenyl)sulfanylaniline is COc1ccc(Sc2c(F)cc(N)cc2F)cc1.
What is the InChIKey of 3,5-difluoro-4-(4-methoxyphenyl)sulfanylaniline?
The InChIKey is PAKLFXMAVPZJCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F2NOS/c1-17-9-2-4-10(5-3-9)18-13-11(14)6-8(16)7-12(13)15/h2-7H,16H2,1H3.
What are the key properties of 3,5-difluoro-4-(4-methoxyphenyl)sulfanylaniline?
3,5-difluoro-4-(4-methoxyphenyl)sulfanylaniline has a molecular weight of 267.30 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 3,5-difluoro-4-(4-methoxyphenyl)sulfanylaniline is sourced from PubChem (CID 54902347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).