3,5-difluoro-4-[2-(3-methylbutoxy)ethylsulfanyl]aniline

C13H19F2NOS — CID 54956622

IUPAC3,5-difluoro-4-[2-(3-methylbutoxy)ethylsulfanyl]aniline
SMILESCC(C)CCOCCSc1c(F)cc(N)cc1F
InChIInChI=1S/C13H19F2NOS/c1-9(2)3-4-17-5-6-18-13-11(14)7-10(16)8-12(13)15/h7-9H,3-6,16H2,1-2H3
InChIKeyDUPFRMGJOLOVGY-UHFFFAOYSA-N
MW275.36 g/mol
LogP3.70
Rot. Bonds7

About 3,5-difluoro-4-[2-(3-methylbutoxy)ethylsulfanyl]aniline

3,5-difluoro-4-[2-(3-methylbutoxy)ethylsulfanyl]aniline (PubChem CID 54956622) has the molecular formula C13H19F2NOS and a molecular weight of 275.36 g/mol. Its IUPAC name is 3,5-difluoro-4-[2-(3-methylbutoxy)ethylsulfanyl]aniline.

Molecular Properties

Compound Name3,5-difluoro-4-[2-(3-methylbutoxy)ethylsulfanyl]aniline
PubChem CID54956622
Molecular FormulaC13H19F2NOS
Molecular Weight275.36 g/mol
Exact Mass275.12
IUPAC Name3,5-difluoro-4-[2-(3-methylbutoxy)ethylsulfanyl]aniline
SMILESCC(C)CCOCCSc1c(F)cc(N)cc1F
InChIInChI=1S/C13H19F2NOS/c1-9(2)3-4-17-5-6-18-13-11(14)7-10(16)8-12(13)15/h7-9H,3-6,16H2,1-2H3
InChIKeyDUPFRMGJOLOVGY-UHFFFAOYSA-N
XLogP3.70
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.36
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-4-[2-(3-methylbutoxy)ethylsulfanyl]aniline?
The IUPAC name of 3,5-difluoro-4-[2-(3-methylbutoxy)ethylsulfanyl]aniline (CID 54956622) is 3,5-difluoro-4-[2-(3-methylbutoxy)ethylsulfanyl]aniline.
What is the SMILES notation for 3,5-difluoro-4-[2-(3-methylbutoxy)ethylsulfanyl]aniline?
The canonical SMILES for 3,5-difluoro-4-[2-(3-methylbutoxy)ethylsulfanyl]aniline is CC(C)CCOCCSc1c(F)cc(N)cc1F.
What is the InChIKey of 3,5-difluoro-4-[2-(3-methylbutoxy)ethylsulfanyl]aniline?
The InChIKey is DUPFRMGJOLOVGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F2NOS/c1-9(2)3-4-17-5-6-18-13-11(14)7-10(16)8-12(13)15/h7-9H,3-6,16H2,1-2H3.
What are the key properties of 3,5-difluoro-4-[2-(3-methylbutoxy)ethylsulfanyl]aniline?
3,5-difluoro-4-[2-(3-methylbutoxy)ethylsulfanyl]aniline has a molecular weight of 275.36 g/mol, XLogP of 3.70, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-4-[2-(3-methylbutoxy)ethylsulfanyl]aniline is sourced from PubChem (CID 54956622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).