5-fluoro-2-(3-methoxypropylsulfanyl)-4-methylaniline

C11H16FNOS — CID 103591397

IUPAC5-fluoro-2-(3-methoxypropylsulfanyl)-4-methylaniline
SMILESCOCCCSc1cc(C)c(F)cc1N
InChIInChI=1S/C11H16FNOS/c1-8-6-11(10(13)7-9(8)12)15-5-3-4-14-2/h6-7H,3-5,13H2,1-2H3
InChIKeyUJOOAXPFDIDKKN-UHFFFAOYSA-N
MW229.32 g/mol
LogP2.84
Rot. Bonds5

About 5-fluoro-2-(3-methoxypropylsulfanyl)-4-methylaniline

5-fluoro-2-(3-methoxypropylsulfanyl)-4-methylaniline (PubChem CID 103591397) has the molecular formula C11H16FNOS and a molecular weight of 229.32 g/mol. Its IUPAC name is 5-fluoro-2-(3-methoxypropylsulfanyl)-4-methylaniline.

Molecular Properties

Compound Name5-fluoro-2-(3-methoxypropylsulfanyl)-4-methylaniline
PubChem CID103591397
Molecular FormulaC11H16FNOS
Molecular Weight229.32 g/mol
Exact Mass229.09
IUPAC Name5-fluoro-2-(3-methoxypropylsulfanyl)-4-methylaniline
SMILESCOCCCSc1cc(C)c(F)cc1N
InChIInChI=1S/C11H16FNOS/c1-8-6-11(10(13)7-9(8)12)15-5-3-4-14-2/h6-7H,3-5,13H2,1-2H3
InChIKeyUJOOAXPFDIDKKN-UHFFFAOYSA-N
XLogP2.84
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.32
LogP ≤ 52.84
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 5-fluoro-2-(3-methoxypropylsulfanyl)-4-methylaniline?
The IUPAC name of 5-fluoro-2-(3-methoxypropylsulfanyl)-4-methylaniline (CID 103591397) is 5-fluoro-2-(3-methoxypropylsulfanyl)-4-methylaniline.
What is the SMILES notation for 5-fluoro-2-(3-methoxypropylsulfanyl)-4-methylaniline?
The canonical SMILES for 5-fluoro-2-(3-methoxypropylsulfanyl)-4-methylaniline is COCCCSc1cc(C)c(F)cc1N.
What is the InChIKey of 5-fluoro-2-(3-methoxypropylsulfanyl)-4-methylaniline?
The InChIKey is UJOOAXPFDIDKKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16FNOS/c1-8-6-11(10(13)7-9(8)12)15-5-3-4-14-2/h6-7H,3-5,13H2,1-2H3.
What are the key properties of 5-fluoro-2-(3-methoxypropylsulfanyl)-4-methylaniline?
5-fluoro-2-(3-methoxypropylsulfanyl)-4-methylaniline has a molecular weight of 229.32 g/mol, XLogP of 2.84, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-(3-methoxypropylsulfanyl)-4-methylaniline is sourced from PubChem (CID 103591397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).