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

C13H16F2N2O3 — CID 81205548

IUPAC(2-amino-4,5-difluorophenyl)-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]methanone
SMILESCC1COC(CO)CN1C(=O)c1cc(F)c(F)cc1N
InChIInChI=1S/C13H16F2N2O3/c1-7-6-20-8(5-18)4-17(7)13(19)9-2-10(14)11(15)3-12(9)16/h2-3,7-8,18H,4-6,16H2,1H3
InChIKeySVMJDKRGPTZKEC-UHFFFAOYSA-N
MW286.28 g/mol
LogP0.77
Rot. Bonds2

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

(2-amino-4,5-difluorophenyl)-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]methanone (PubChem CID 81205548) has the molecular formula C13H16F2N2O3 and a molecular weight of 286.28 g/mol. Its IUPAC name is (2-amino-4,5-difluorophenyl)-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]methanone.

Molecular Properties

Compound Name(2-amino-4,5-difluorophenyl)-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]methanone
PubChem CID81205548
Molecular FormulaC13H16F2N2O3
Molecular Weight286.28 g/mol
Exact Mass286.11
IUPAC Name(2-amino-4,5-difluorophenyl)-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]methanone
SMILESCC1COC(CO)CN1C(=O)c1cc(F)c(F)cc1N
InChIInChI=1S/C13H16F2N2O3/c1-7-6-20-8(5-18)4-17(7)13(19)9-2-10(14)11(15)3-12(9)16/h2-3,7-8,18H,4-6,16H2,1H3
InChIKeySVMJDKRGPTZKEC-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

(2-amino-3-fluorophenyl)-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]methanone
CID 81212668
(3-amino-2,6-difluorophenyl)-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]methanone
CID 81205909
[2-(hydroxymethyl)-5-methylmorpholin-4-yl]-(3,4,5-trifluorophenyl)methanone
CID 81202743
[4-(dimethylamino)-2-fluorophenyl]-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]methanone
CID 75436702
(2-chloro-4,5-dimethylphenyl)-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]methanone
CID 110027448
[4-fluoro-2-(trifluoromethyl)phenyl]-[(2S,5R)-2-(hydroxymethyl)-5-methylmorpholin-4-yl]methanone
CID 97157511
(2,5-dihydroxyphenyl)-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]methanone
CID 107723418
(4-amino-3-bromophenyl)-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]methanone
CID 81202851
(3-chloro-2-fluorophenyl)-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]methanone
CID 81266511
(3-bromo-4-fluorophenyl)-[(2R,5R)-2-(hydroxymethyl)-5-methylmorpholin-4-yl]methanone
CID 97250594
(4-bromo-2-methylphenyl)-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]methanone
CID 81208453
(2-hydrazinylphenyl)-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]methanone
CID 81214213

Frequently Asked Questions

What is the IUPAC name of (2-amino-4,5-difluorophenyl)-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]methanone?
The IUPAC name of (2-amino-4,5-difluorophenyl)-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]methanone (CID 81205548) is (2-amino-4,5-difluorophenyl)-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]methanone.
What is the SMILES notation for (2-amino-4,5-difluorophenyl)-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]methanone?
The canonical SMILES for (2-amino-4,5-difluorophenyl)-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]methanone is CC1COC(CO)CN1C(=O)c1cc(F)c(F)cc1N.
What is the InChIKey of (2-amino-4,5-difluorophenyl)-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]methanone?
The InChIKey is SVMJDKRGPTZKEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2N2O3/c1-7-6-20-8(5-18)4-17(7)13(19)9-2-10(14)11(15)3-12(9)16/h2-3,7-8,18H,4-6,16H2,1H3.
What are the key properties of (2-amino-4,5-difluorophenyl)-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]methanone?
(2-amino-4,5-difluorophenyl)-[2-(hydroxymethyl)-5-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 (2-amino-4,5-difluorophenyl)-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]methanone is sourced from PubChem (CID 81205548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).