5-fluoro-2-(2-methylsulfanylphenoxy)-4-propoxyaniline

C16H18FNO2S — CID 63647609

IUPAC5-fluoro-2-(2-methylsulfanylphenoxy)-4-propoxyaniline
SMILESCCCOc1cc(Oc2ccccc2SC)c(N)cc1F
InChIInChI=1S/C16H18FNO2S/c1-3-8-19-14-10-15(12(18)9-11(14)17)20-13-6-4-5-7-16(13)21-2/h4-7,9-10H,3,8,18H2,1-2H3
InChIKeyYZSFHQZWPJEFKM-UHFFFAOYSA-N
MW307.39 g/mol
LogP4.71
Rot. Bonds6

About 5-fluoro-2-(2-methylsulfanylphenoxy)-4-propoxyaniline

5-fluoro-2-(2-methylsulfanylphenoxy)-4-propoxyaniline (PubChem CID 63647609) has the molecular formula C16H18FNO2S and a molecular weight of 307.39 g/mol. Its IUPAC name is 5-fluoro-2-(2-methylsulfanylphenoxy)-4-propoxyaniline.

Molecular Properties

Compound Name5-fluoro-2-(2-methylsulfanylphenoxy)-4-propoxyaniline
PubChem CID63647609
Molecular FormulaC16H18FNO2S
Molecular Weight307.39 g/mol
Exact Mass307.10
IUPAC Name5-fluoro-2-(2-methylsulfanylphenoxy)-4-propoxyaniline
SMILESCCCOc1cc(Oc2ccccc2SC)c(N)cc1F
InChIInChI=1S/C16H18FNO2S/c1-3-8-19-14-10-15(12(18)9-11(14)17)20-13-6-4-5-7-16(13)21-2/h4-7,9-10H,3,8,18H2,1-2H3
InChIKeyYZSFHQZWPJEFKM-UHFFFAOYSA-N
XLogP4.71
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-fluoro-2-methoxy-4-(2-propoxyphenoxy)aniline
CID 107259802
2-(5-bromo-2-fluorophenoxy)-5-fluoro-4-propoxyaniline
CID 114671713
5-fluoro-2-propan-2-yloxy-4-propoxyaniline
CID 63593869
2-(2-bromo-4-methylphenoxy)-5-fluoro-4-propoxyaniline
CID 63593727
5-fluoro-2-(2-methylpropoxy)-4-propoxyaniline
CID 63593547
5-fluoro-2-(4-methylpentoxy)-4-propoxyaniline
CID 63591961
5-fluoro-2-pentan-2-yloxy-4-propoxyaniline
CID 102980387
1-N-(2-chlorophenyl)-4-fluoro-5-propoxybenzene-1,2-diamine
CID 63592569
4-(2-ethoxyphenoxy)-5-fluoro-2-methoxyaniline
CID 107259770
2-(4-bromophenyl)sulfanyl-5-fluoro-4-propoxyaniline
CID 63592470
2-(2-ethylhexoxy)-5-fluoro-4-propoxyaniline
CID 63594054
2-[2-(2-methylsulfanylphenoxy)ethyl]aniline
CID 63649319

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-(2-methylsulfanylphenoxy)-4-propoxyaniline?
The IUPAC name of 5-fluoro-2-(2-methylsulfanylphenoxy)-4-propoxyaniline (CID 63647609) is 5-fluoro-2-(2-methylsulfanylphenoxy)-4-propoxyaniline.
What is the SMILES notation for 5-fluoro-2-(2-methylsulfanylphenoxy)-4-propoxyaniline?
The canonical SMILES for 5-fluoro-2-(2-methylsulfanylphenoxy)-4-propoxyaniline is CCCOc1cc(Oc2ccccc2SC)c(N)cc1F.
What is the InChIKey of 5-fluoro-2-(2-methylsulfanylphenoxy)-4-propoxyaniline?
The InChIKey is YZSFHQZWPJEFKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FNO2S/c1-3-8-19-14-10-15(12(18)9-11(14)17)20-13-6-4-5-7-16(13)21-2/h4-7,9-10H,3,8,18H2,1-2H3.
What are the key properties of 5-fluoro-2-(2-methylsulfanylphenoxy)-4-propoxyaniline?
5-fluoro-2-(2-methylsulfanylphenoxy)-4-propoxyaniline has a molecular weight of 307.39 g/mol, XLogP of 4.71, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-(2-methylsulfanylphenoxy)-4-propoxyaniline is sourced from PubChem (CID 63647609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).