3-fluoro-5-[(4-methylmorpholin-2-yl)methylsulfanyl]aniline

C12H17FN2OS — CID 79171556

IUPAC3-fluoro-5-[(4-methylmorpholin-2-yl)methylsulfanyl]aniline
SMILESCN1CCOC(CSc2cc(N)cc(F)c2)C1
InChIInChI=1S/C12H17FN2OS/c1-15-2-3-16-11(7-15)8-17-12-5-9(13)4-10(14)6-12/h4-6,11H,2-3,7-8,14H2,1H3
InChIKeyUYMXCHZUVHGIFH-UHFFFAOYSA-N
MW256.35 g/mol
LogP1.83
Rot. Bonds3

About 3-fluoro-5-[(4-methylmorpholin-2-yl)methylsulfanyl]aniline

3-fluoro-5-[(4-methylmorpholin-2-yl)methylsulfanyl]aniline (PubChem CID 79171556) has the molecular formula C12H17FN2OS and a molecular weight of 256.35 g/mol. Its IUPAC name is 3-fluoro-5-[(4-methylmorpholin-2-yl)methylsulfanyl]aniline.

Molecular Properties

Compound Name3-fluoro-5-[(4-methylmorpholin-2-yl)methylsulfanyl]aniline
PubChem CID79171556
Molecular FormulaC12H17FN2OS
Molecular Weight256.35 g/mol
Exact Mass256.10
IUPAC Name3-fluoro-5-[(4-methylmorpholin-2-yl)methylsulfanyl]aniline
SMILESCN1CCOC(CSc2cc(N)cc(F)c2)C1
InChIInChI=1S/C12H17FN2OS/c1-15-2-3-16-11(7-15)8-17-12-5-9(13)4-10(14)6-12/h4-6,11H,2-3,7-8,14H2,1H3
InChIKeyUYMXCHZUVHGIFH-UHFFFAOYSA-N
XLogP1.83
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 51.83
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

2-fluoro-4-[(4-methylmorpholin-2-yl)methylsulfanyl]aniline
CID 79171948
[4-[(4-methylmorpholin-2-yl)methylsulfanyl]phenyl]methanamine
CID 113384740
1-[4-[(4-methylmorpholin-2-yl)methylsulfanyl]phenyl]ethanamine
CID 79183022
3-[(4-methylmorpholin-2-yl)methylsulfanyl]phenol
CID 104590668
3-fluoro-5-[(1-methylsulfonylpiperidin-3-yl)methylsulfanyl]aniline
CID 79609747
3,5-difluoro-N-[(4-methylmorpholin-2-yl)methyl]aniline
CID 79171790
4-[(4-methylmorpholin-2-yl)methylsulfanyl]pyridine-2-carboxylic acid
CID 79554802
3-methyl-5-(oxolan-2-ylmethylsulfanyl)aniline
CID 106493960
2,6-dichloro-1-N-[(4-methylmorpholin-2-yl)methyl]benzene-1,4-diamine
CID 106890563
3-fluoro-4-[(4-methylmorpholin-2-yl)methylsulfinyl]aniline
CID 81191521
5-amino-2,3-difluoro-N-[(4-methylmorpholin-2-yl)methyl]benzenesulfonamide
CID 79080372
2-[(4-methylmorpholin-2-yl)methylsulfanyl]benzoic acid
CID 79165122

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-[(4-methylmorpholin-2-yl)methylsulfanyl]aniline?
The IUPAC name of 3-fluoro-5-[(4-methylmorpholin-2-yl)methylsulfanyl]aniline (CID 79171556) is 3-fluoro-5-[(4-methylmorpholin-2-yl)methylsulfanyl]aniline.
What is the SMILES notation for 3-fluoro-5-[(4-methylmorpholin-2-yl)methylsulfanyl]aniline?
The canonical SMILES for 3-fluoro-5-[(4-methylmorpholin-2-yl)methylsulfanyl]aniline is CN1CCOC(CSc2cc(N)cc(F)c2)C1.
What is the InChIKey of 3-fluoro-5-[(4-methylmorpholin-2-yl)methylsulfanyl]aniline?
The InChIKey is UYMXCHZUVHGIFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FN2OS/c1-15-2-3-16-11(7-15)8-17-12-5-9(13)4-10(14)6-12/h4-6,11H,2-3,7-8,14H2,1H3.
What are the key properties of 3-fluoro-5-[(4-methylmorpholin-2-yl)methylsulfanyl]aniline?
3-fluoro-5-[(4-methylmorpholin-2-yl)methylsulfanyl]aniline has a molecular weight of 256.35 g/mol, XLogP of 1.83, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-[(4-methylmorpholin-2-yl)methylsulfanyl]aniline is sourced from PubChem (CID 79171556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).