2-(3,4-difluorophenyl)sulfanyl-4-ethoxy-5-fluoroaniline

C14H12F3NOS — CID 63593255

IUPAC2-(3,4-difluorophenyl)sulfanyl-4-ethoxy-5-fluoroaniline
SMILESCCOc1cc(Sc2ccc(F)c(F)c2)c(N)cc1F
InChIInChI=1S/C14H12F3NOS/c1-2-19-13-7-14(12(18)6-11(13)17)20-8-3-4-9(15)10(16)5-8/h3-7H,2,18H2,1H3
InChIKeyQKZSKSULOZDUOC-UHFFFAOYSA-N
MW299.32 g/mol
LogP4.24
Rot. Bonds4

About 2-(3,4-difluorophenyl)sulfanyl-4-ethoxy-5-fluoroaniline

2-(3,4-difluorophenyl)sulfanyl-4-ethoxy-5-fluoroaniline (PubChem CID 63593255) has the molecular formula C14H12F3NOS and a molecular weight of 299.32 g/mol. Its IUPAC name is 2-(3,4-difluorophenyl)sulfanyl-4-ethoxy-5-fluoroaniline.

Molecular Properties

Compound Name2-(3,4-difluorophenyl)sulfanyl-4-ethoxy-5-fluoroaniline
PubChem CID63593255
Molecular FormulaC14H12F3NOS
Molecular Weight299.32 g/mol
Exact Mass299.06
IUPAC Name2-(3,4-difluorophenyl)sulfanyl-4-ethoxy-5-fluoroaniline
SMILESCCOc1cc(Sc2ccc(F)c(F)c2)c(N)cc1F
InChIInChI=1S/C14H12F3NOS/c1-2-19-13-7-14(12(18)6-11(13)17)20-8-3-4-9(15)10(16)5-8/h3-7H,2,18H2,1H3
InChIKeyQKZSKSULOZDUOC-UHFFFAOYSA-N
XLogP4.24
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.32
LogP ≤ 54.24
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 2-(3,4-difluorophenyl)sulfanyl-4-ethoxy-5-fluoroaniline?
The IUPAC name of 2-(3,4-difluorophenyl)sulfanyl-4-ethoxy-5-fluoroaniline (CID 63593255) is 2-(3,4-difluorophenyl)sulfanyl-4-ethoxy-5-fluoroaniline.
What is the SMILES notation for 2-(3,4-difluorophenyl)sulfanyl-4-ethoxy-5-fluoroaniline?
The canonical SMILES for 2-(3,4-difluorophenyl)sulfanyl-4-ethoxy-5-fluoroaniline is CCOc1cc(Sc2ccc(F)c(F)c2)c(N)cc1F.
What is the InChIKey of 2-(3,4-difluorophenyl)sulfanyl-4-ethoxy-5-fluoroaniline?
The InChIKey is QKZSKSULOZDUOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3NOS/c1-2-19-13-7-14(12(18)6-11(13)17)20-8-3-4-9(15)10(16)5-8/h3-7H,2,18H2,1H3.
What are the key properties of 2-(3,4-difluorophenyl)sulfanyl-4-ethoxy-5-fluoroaniline?
2-(3,4-difluorophenyl)sulfanyl-4-ethoxy-5-fluoroaniline has a molecular weight of 299.32 g/mol, XLogP of 4.24, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-difluorophenyl)sulfanyl-4-ethoxy-5-fluoroaniline is sourced from PubChem (CID 63593255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).