4-fluoro-2-(4-methylsulfanylazepan-1-yl)aniline

C13H19FN2S — CID 114236681

IUPAC4-fluoro-2-(4-methylsulfanylazepan-1-yl)aniline
SMILESCSC1CCCN(c2cc(F)ccc2N)CC1
InChIInChI=1S/C13H19FN2S/c1-17-11-3-2-7-16(8-6-11)13-9-10(14)4-5-12(13)15/h4-5,9,11H,2-3,6-8,15H2,1H3
InChIKeyYRXVQQVPPSHORJ-UHFFFAOYSA-N
MW254.37 g/mol
LogP3.13
Rot. Bonds2

About 4-fluoro-2-(4-methylsulfanylazepan-1-yl)aniline

4-fluoro-2-(4-methylsulfanylazepan-1-yl)aniline (PubChem CID 114236681) has the molecular formula C13H19FN2S and a molecular weight of 254.37 g/mol. Its IUPAC name is 4-fluoro-2-(4-methylsulfanylazepan-1-yl)aniline.

Molecular Properties

Compound Name4-fluoro-2-(4-methylsulfanylazepan-1-yl)aniline
PubChem CID114236681
Molecular FormulaC13H19FN2S
Molecular Weight254.37 g/mol
Exact Mass254.13
IUPAC Name4-fluoro-2-(4-methylsulfanylazepan-1-yl)aniline
SMILESCSC1CCCN(c2cc(F)ccc2N)CC1
InChIInChI=1S/C13H19FN2S/c1-17-11-3-2-7-16(8-6-11)13-9-10(14)4-5-12(13)15/h4-5,9,11H,2-3,6-8,15H2,1H3
InChIKeyYRXVQQVPPSHORJ-UHFFFAOYSA-N
XLogP3.13
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.37
LogP ≤ 53.13
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 4-fluoro-2-(4-methylsulfanylazepan-1-yl)aniline?
The IUPAC name of 4-fluoro-2-(4-methylsulfanylazepan-1-yl)aniline (CID 114236681) is 4-fluoro-2-(4-methylsulfanylazepan-1-yl)aniline.
What is the SMILES notation for 4-fluoro-2-(4-methylsulfanylazepan-1-yl)aniline?
The canonical SMILES for 4-fluoro-2-(4-methylsulfanylazepan-1-yl)aniline is CSC1CCCN(c2cc(F)ccc2N)CC1.
What is the InChIKey of 4-fluoro-2-(4-methylsulfanylazepan-1-yl)aniline?
The InChIKey is YRXVQQVPPSHORJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19FN2S/c1-17-11-3-2-7-16(8-6-11)13-9-10(14)4-5-12(13)15/h4-5,9,11H,2-3,6-8,15H2,1H3.
What are the key properties of 4-fluoro-2-(4-methylsulfanylazepan-1-yl)aniline?
4-fluoro-2-(4-methylsulfanylazepan-1-yl)aniline has a molecular weight of 254.37 g/mol, XLogP of 3.13, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-(4-methylsulfanylazepan-1-yl)aniline is sourced from PubChem (CID 114236681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).