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

C12H17FN2O2S — CID 81191521

IUPAC3-fluoro-4-[(4-methylmorpholin-2-yl)methylsulfinyl]aniline
SMILESCN1CCOC(CS(=O)c2ccc(N)cc2F)C1
InChIInChI=1S/C12H17FN2O2S/c1-15-4-5-17-10(7-15)8-18(16)12-3-2-9(14)6-11(12)13/h2-3,6,10H,4-5,7-8,14H2,1H3
InChIKeyQGVCCQCWQPVANK-UHFFFAOYSA-N
MW272.34 g/mol
LogP0.85
Rot. Bonds3

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

3-fluoro-4-[(4-methylmorpholin-2-yl)methylsulfinyl]aniline (PubChem CID 81191521) has the molecular formula C12H17FN2O2S and a molecular weight of 272.34 g/mol. Its IUPAC name is 3-fluoro-4-[(4-methylmorpholin-2-yl)methylsulfinyl]aniline.

Molecular Properties

Compound Name3-fluoro-4-[(4-methylmorpholin-2-yl)methylsulfinyl]aniline
PubChem CID81191521
Molecular FormulaC12H17FN2O2S
Molecular Weight272.34 g/mol
Exact Mass272.10
IUPAC Name3-fluoro-4-[(4-methylmorpholin-2-yl)methylsulfinyl]aniline
SMILESCN1CCOC(CS(=O)c2ccc(N)cc2F)C1
InChIInChI=1S/C12H17FN2O2S/c1-15-4-5-17-10(7-15)8-18(16)12-3-2-9(14)6-11(12)13/h2-3,6,10H,4-5,7-8,14H2,1H3
InChIKeyQGVCCQCWQPVANK-UHFFFAOYSA-N
XLogP0.85
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.34
LogP ≤ 50.85
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-(4-amino-2-fluorophenyl)sulfinyl-1-(4-methylpiperazin-1-yl)ethanone
CID 81191414
2-[4-[(4-methylmorpholin-2-yl)methylsulfinyl]phenyl]acetic acid
CID 79182124
5-amino-2,3-difluoro-N-[(4-methylmorpholin-2-yl)methyl]benzenesulfonamide
CID 79080372
(4-methylmorpholin-2-yl)methyl 4-amino-2-methylbenzoate
CID 79182043
4-chloro-3-[(4-methylmorpholin-2-yl)methylsulfonyl]aniline
CID 81201070
4-[(4-methylmorpholin-2-yl)methoxy]aniline
CID 79166940
5-bromo-2-[(4-propan-2-ylmorpholin-2-yl)methylsulfinyl]aniline
CID 81185212
(4-methylmorpholin-2-yl)methyl 5-amino-2-chlorobenzoate
CID 79182901
4-methyl-2-[(4-propan-2-ylmorpholin-2-yl)methylsulfinyl]aniline
CID 81182878
2-fluoro-4-[(4-methylmorpholin-2-yl)methylsulfanyl]aniline
CID 79171948
4-N-methyl-4-N-[(4-methylmorpholin-2-yl)methyl]benzene-1,4-diamine
CID 79171191
4-amino-3-fluoro-N-[(4-methylmorpholin-2-yl)methyl]benzamide
CID 79078520

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[(4-methylmorpholin-2-yl)methylsulfinyl]aniline?
The IUPAC name of 3-fluoro-4-[(4-methylmorpholin-2-yl)methylsulfinyl]aniline (CID 81191521) is 3-fluoro-4-[(4-methylmorpholin-2-yl)methylsulfinyl]aniline.
What is the SMILES notation for 3-fluoro-4-[(4-methylmorpholin-2-yl)methylsulfinyl]aniline?
The canonical SMILES for 3-fluoro-4-[(4-methylmorpholin-2-yl)methylsulfinyl]aniline is CN1CCOC(CS(=O)c2ccc(N)cc2F)C1.
What is the InChIKey of 3-fluoro-4-[(4-methylmorpholin-2-yl)methylsulfinyl]aniline?
The InChIKey is QGVCCQCWQPVANK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FN2O2S/c1-15-4-5-17-10(7-15)8-18(16)12-3-2-9(14)6-11(12)13/h2-3,6,10H,4-5,7-8,14H2,1H3.
What are the key properties of 3-fluoro-4-[(4-methylmorpholin-2-yl)methylsulfinyl]aniline?
3-fluoro-4-[(4-methylmorpholin-2-yl)methylsulfinyl]aniline has a molecular weight of 272.34 g/mol, XLogP of 0.85, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[(4-methylmorpholin-2-yl)methylsulfinyl]aniline is sourced from PubChem (CID 81191521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).