2-[4-[(2,5-difluorophenyl)methoxy]butoxy]-5-(2-methylsulfanylethoxy)aniline

C20H25F2NO3S — CID 25005073

IUPAC2-[4-[(2,5-difluorophenyl)methoxy]butoxy]-5-(2-methylsulfanylethoxy)aniline
SMILESCSCCOc1ccc(OCCCCOCc2cc(F)ccc2F)c(N)c1
InChIInChI=1S/C20H25F2NO3S/c1-27-11-10-25-17-5-7-20(19(23)13-17)26-9-3-2-8-24-14-15-12-16(21)4-6-18(15)22/h4-7,12-13H,2-3,8-11,14,23H2,1H3
InChIKeyHFDXZQKEOXHEHU-UHFFFAOYSA-N
MW397.49 g/mol
LogP4.66
Rot. Bonds12

About 2-[4-[(2,5-difluorophenyl)methoxy]butoxy]-5-(2-methylsulfanylethoxy)aniline

2-[4-[(2,5-difluorophenyl)methoxy]butoxy]-5-(2-methylsulfanylethoxy)aniline (PubChem CID 25005073) has the molecular formula C20H25F2NO3S and a molecular weight of 397.49 g/mol. Its IUPAC name is 2-[4-[(2,5-difluorophenyl)methoxy]butoxy]-5-(2-methylsulfanylethoxy)aniline.

Molecular Properties

Compound Name2-[4-[(2,5-difluorophenyl)methoxy]butoxy]-5-(2-methylsulfanylethoxy)aniline
PubChem CID25005073
Molecular FormulaC20H25F2NO3S
Molecular Weight397.49 g/mol
Exact Mass397.15
IUPAC Name2-[4-[(2,5-difluorophenyl)methoxy]butoxy]-5-(2-methylsulfanylethoxy)aniline
SMILESCSCCOc1ccc(OCCCCOCc2cc(F)ccc2F)c(N)c1
InChIInChI=1S/C20H25F2NO3S/c1-27-11-10-25-17-5-7-20(19(23)13-17)26-9-3-2-8-24-14-15-12-16(21)4-6-18(15)22/h4-7,12-13H,2-3,8-11,14,23H2,1H3
InChIKeyHFDXZQKEOXHEHU-UHFFFAOYSA-N
XLogP4.66
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.49
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[(2,5-difluorophenyl)methoxy]butoxy]-5-ethoxyaniline
CID 25004056
1,4-difluoro-2-[2-(4-methylphenoxy)ethoxymethyl]benzene
CID 58376810
[5-fluoro-2-(2-methylsulfanylethoxy)phenyl]methanol
CID 107698407
5-fluoro-2-(4-methoxybutoxy)aniline
CID 104646776
2-[(2,5-difluorophenyl)methoxy]-N-methylethanamine
CID 62335881
4-fluoro-2-(octoxymethyl)aniline
CID 43382254
5-[(5-fluoro-2-methylphenyl)methoxy]-2-methoxyaniline
CID 103201230
5-cyclopentyl-2-[4-[(2,5-difluorophenyl)methoxy]butoxy]-N-methoxyaniline
CID 25004732
4-(2-amino-4-fluorophenoxy)butan-1-ol
CID 62369836
5-fluoro-2-(hexoxymethyl)aniline
CID 64768637
4-[2-amino-4-[(2,5-difluorophenyl)methoxy]phenyl]sulfanylphenol
CID 66808566
5-fluoro-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]aniline
CID 104559855

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2,5-difluorophenyl)methoxy]butoxy]-5-(2-methylsulfanylethoxy)aniline?
The IUPAC name of 2-[4-[(2,5-difluorophenyl)methoxy]butoxy]-5-(2-methylsulfanylethoxy)aniline (CID 25005073) is 2-[4-[(2,5-difluorophenyl)methoxy]butoxy]-5-(2-methylsulfanylethoxy)aniline.
What is the SMILES notation for 2-[4-[(2,5-difluorophenyl)methoxy]butoxy]-5-(2-methylsulfanylethoxy)aniline?
The canonical SMILES for 2-[4-[(2,5-difluorophenyl)methoxy]butoxy]-5-(2-methylsulfanylethoxy)aniline is CSCCOc1ccc(OCCCCOCc2cc(F)ccc2F)c(N)c1.
What is the InChIKey of 2-[4-[(2,5-difluorophenyl)methoxy]butoxy]-5-(2-methylsulfanylethoxy)aniline?
The InChIKey is HFDXZQKEOXHEHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F2NO3S/c1-27-11-10-25-17-5-7-20(19(23)13-17)26-9-3-2-8-24-14-15-12-16(21)4-6-18(15)22/h4-7,12-13H,2-3,8-11,14,23H2,1H3.
What are the key properties of 2-[4-[(2,5-difluorophenyl)methoxy]butoxy]-5-(2-methylsulfanylethoxy)aniline?
2-[4-[(2,5-difluorophenyl)methoxy]butoxy]-5-(2-methylsulfanylethoxy)aniline has a molecular weight of 397.49 g/mol, XLogP of 4.66, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2,5-difluorophenyl)methoxy]butoxy]-5-(2-methylsulfanylethoxy)aniline is sourced from PubChem (CID 25005073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).