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

C12H17FN2O — CID 178034876

IUPAC3-fluoro-4-[[(2S)-2-methylmorpholin-4-yl]methyl]aniline
SMILESC[C@H]1CN(Cc2ccc(N)cc2F)CCO1
InChIInChI=1S/C12H17FN2O/c1-9-7-15(4-5-16-9)8-10-2-3-11(14)6-12(10)13/h2-3,6,9H,4-5,7-8,14H2,1H3/t9-/m0/s1
InChIKeyDAAJGZDWTJUBKK-VIFPVBQESA-N
MW224.28 g/mol
LogP1.63
Rot. Bonds2

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

3-fluoro-4-[[(2S)-2-methylmorpholin-4-yl]methyl]aniline (PubChem CID 178034876) has the molecular formula C12H17FN2O and a molecular weight of 224.28 g/mol. Its IUPAC name is 3-fluoro-4-[[(2S)-2-methylmorpholin-4-yl]methyl]aniline.

Molecular Properties

Compound Name3-fluoro-4-[[(2S)-2-methylmorpholin-4-yl]methyl]aniline
PubChem CID178034876
Molecular FormulaC12H17FN2O
Molecular Weight224.28 g/mol
Exact Mass224.13
IUPAC Name3-fluoro-4-[[(2S)-2-methylmorpholin-4-yl]methyl]aniline
SMILESC[C@H]1CN(Cc2ccc(N)cc2F)CCO1
InChIInChI=1S/C12H17FN2O/c1-9-7-15(4-5-16-9)8-10-2-3-11(14)6-12(10)13/h2-3,6,9H,4-5,7-8,14H2,1H3/t9-/m0/s1
InChIKeyDAAJGZDWTJUBKK-VIFPVBQESA-N
XLogP1.63
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.28
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[4-fluoro-2-[(2-methylmorpholin-4-yl)methyl]phenyl]methanamine
CID 64768324
4-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-2-methylmorpholine
CID 169422723
4-amino-2-[(2-methyl-1,4-oxazepan-4-yl)methyl]phenol
CID 62988425
4-fluoro-2-[(2-methylmorpholin-4-yl)methyl]phenol
CID 103947504
5-fluoro-2-[(2-methylmorpholin-4-yl)methyl]benzoic acid
CID 55170973
3-fluoro-4-[(4-methylazepan-1-yl)methyl]aniline
CID 64769448
4-bromo-3-[(2-methylmorpholin-4-yl)methyl]phenol
CID 82977781
3-fluoro-4-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]aniline
CID 64768274
N-[[4-fluoro-3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]propan-2-amine
CID 107453794
4-[(5-fluoroquinolin-8-yl)methyl]-2-methylmorpholine
CID 42957454
3-fluoro-4-[(4-propan-2-ylpiperazin-1-yl)methyl]aniline
CID 64770609
4-[(4-cyclopropylpiperazin-1-yl)methyl]-3-fluoroaniline
CID 64768462

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[[(2S)-2-methylmorpholin-4-yl]methyl]aniline?
The IUPAC name of 3-fluoro-4-[[(2S)-2-methylmorpholin-4-yl]methyl]aniline (CID 178034876) is 3-fluoro-4-[[(2S)-2-methylmorpholin-4-yl]methyl]aniline.
What is the SMILES notation for 3-fluoro-4-[[(2S)-2-methylmorpholin-4-yl]methyl]aniline?
The canonical SMILES for 3-fluoro-4-[[(2S)-2-methylmorpholin-4-yl]methyl]aniline is C[C@H]1CN(Cc2ccc(N)cc2F)CCO1.
What is the InChIKey of 3-fluoro-4-[[(2S)-2-methylmorpholin-4-yl]methyl]aniline?
The InChIKey is DAAJGZDWTJUBKK-VIFPVBQESA-N. The full InChI is InChI=1S/C12H17FN2O/c1-9-7-15(4-5-16-9)8-10-2-3-11(14)6-12(10)13/h2-3,6,9H,4-5,7-8,14H2,1H3/t9-/m0/s1.
What are the key properties of 3-fluoro-4-[[(2S)-2-methylmorpholin-4-yl]methyl]aniline?
3-fluoro-4-[[(2S)-2-methylmorpholin-4-yl]methyl]aniline has a molecular weight of 224.28 g/mol, XLogP of 1.63, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[[(2S)-2-methylmorpholin-4-yl]methyl]aniline is sourced from PubChem (CID 178034876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).