(3-amino-2,5-difluorophenyl)-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]methanone

C13H16F2N2O3 — CID 107121539

IUPAC(3-amino-2,5-difluorophenyl)-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]methanone
SMILESCC1CN(C(=O)c2cc(F)cc(N)c2F)CC(CO)O1
InChIInChI=1S/C13H16F2N2O3/c1-7-4-17(5-9(6-18)20-7)13(19)10-2-8(14)3-11(16)12(10)15/h2-3,7,9,18H,4-6,16H2,1H3
InChIKeyIOISKWWOQUJSIS-UHFFFAOYSA-N
MW286.28 g/mol
LogP0.77
Rot. Bonds2

About (3-amino-2,5-difluorophenyl)-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]methanone

(3-amino-2,5-difluorophenyl)-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]methanone (PubChem CID 107121539) has the molecular formula C13H16F2N2O3 and a molecular weight of 286.28 g/mol. Its IUPAC name is (3-amino-2,5-difluorophenyl)-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]methanone.

Molecular Properties

Compound Name(3-amino-2,5-difluorophenyl)-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]methanone
PubChem CID107121539
Molecular FormulaC13H16F2N2O3
Molecular Weight286.28 g/mol
Exact Mass286.11
IUPAC Name(3-amino-2,5-difluorophenyl)-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]methanone
SMILESCC1CN(C(=O)c2cc(F)cc(N)c2F)CC(CO)O1
InChIInChI=1S/C13H16F2N2O3/c1-7-4-17(5-9(6-18)20-7)13(19)10-2-8(14)3-11(16)12(10)15/h2-3,7,9,18H,4-6,16H2,1H3
InChIKeyIOISKWWOQUJSIS-UHFFFAOYSA-N
XLogP0.77
TPSA75.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.28
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(5-amino-2-fluoro-3-methylphenyl)-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]methanone
CID 103296942
(3-amino-5-fluorophenyl)-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]methanone
CID 102931410
[2-(hydroxymethyl)-6-methylmorpholin-4-yl]-(3,4,5-trifluorophenyl)methanone
CID 102932485
(4-amino-2-chlorophenyl)-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]methanone
CID 102931481
(4-amino-2-methoxyphenyl)-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]methanone
CID 102931441
(3-amino-2,5-difluorophenyl)-(3,4-dimethoxypyrrolidin-1-yl)methanone
CID 107121558
(2-bromo-3-fluorophenyl)-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]methanone
CID 102932978
(2-chloro-3-fluorophenyl)-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]methanone
CID 102934491
2-[2-(hydroxymethyl)-6-methylmorpholine-4-carbonyl]benzoic acid
CID 102932282
(4-chloro-2-methylphenyl)-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]methanone
CID 102978663
[2-(hydroxymethyl)-6-methylmorpholin-4-yl]-naphthalen-1-ylmethanone
CID 102934601
(2-hydroxy-5-iodophenyl)-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]methanone
CID 103037651

Frequently Asked Questions

What is the IUPAC name of (3-amino-2,5-difluorophenyl)-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]methanone?
The IUPAC name of (3-amino-2,5-difluorophenyl)-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]methanone (CID 107121539) is (3-amino-2,5-difluorophenyl)-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]methanone.
What is the SMILES notation for (3-amino-2,5-difluorophenyl)-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]methanone?
The canonical SMILES for (3-amino-2,5-difluorophenyl)-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]methanone is CC1CN(C(=O)c2cc(F)cc(N)c2F)CC(CO)O1.
What is the InChIKey of (3-amino-2,5-difluorophenyl)-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]methanone?
The InChIKey is IOISKWWOQUJSIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2N2O3/c1-7-4-17(5-9(6-18)20-7)13(19)10-2-8(14)3-11(16)12(10)15/h2-3,7,9,18H,4-6,16H2,1H3.
What are the key properties of (3-amino-2,5-difluorophenyl)-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]methanone?
(3-amino-2,5-difluorophenyl)-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]methanone has a molecular weight of 286.28 g/mol, XLogP of 0.77, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-2,5-difluorophenyl)-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]methanone is sourced from PubChem (CID 107121539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).