[4-(2,3-difluoro-6-nitrophenyl)-5-methylmorpholin-2-yl]methanol

C12H14F2N2O4 — CID 81219444

IUPAC[4-(2,3-difluoro-6-nitrophenyl)-5-methylmorpholin-2-yl]methanol
SMILESCC1COC(CO)CN1c1c([N+](=O)[O-])ccc(F)c1F
InChIInChI=1S/C12H14F2N2O4/c1-7-6-20-8(5-17)4-15(7)12-10(16(18)19)3-2-9(13)11(12)14/h2-3,7-8,17H,4-6H2,1H3
InChIKeyCQUJFHPENORFMR-UHFFFAOYSA-N
MW288.25 g/mol
LogP1.46
Rot. Bonds3

About [4-(2,3-difluoro-6-nitrophenyl)-5-methylmorpholin-2-yl]methanol

[4-(2,3-difluoro-6-nitrophenyl)-5-methylmorpholin-2-yl]methanol (PubChem CID 81219444) has the molecular formula C12H14F2N2O4 and a molecular weight of 288.25 g/mol. Its IUPAC name is [4-(2,3-difluoro-6-nitrophenyl)-5-methylmorpholin-2-yl]methanol.

Molecular Properties

Compound Name[4-(2,3-difluoro-6-nitrophenyl)-5-methylmorpholin-2-yl]methanol
PubChem CID81219444
Molecular FormulaC12H14F2N2O4
Molecular Weight288.25 g/mol
Exact Mass288.09
IUPAC Name[4-(2,3-difluoro-6-nitrophenyl)-5-methylmorpholin-2-yl]methanol
SMILESCC1COC(CO)CN1c1c([N+](=O)[O-])ccc(F)c1F
InChIInChI=1S/C12H14F2N2O4/c1-7-6-20-8(5-17)4-15(7)12-10(16(18)19)3-2-9(13)11(12)14/h2-3,7-8,17H,4-6H2,1H3
InChIKeyCQUJFHPENORFMR-UHFFFAOYSA-N
XLogP1.46
TPSA75.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.25
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[4-(2,3-difluoro-6-nitrophenyl)morpholin-2-yl]methanol
CID 81219753
[4-(4-bromo-2-nitrophenyl)-5-methylmorpholin-2-yl]methanol
CID 81218880
1-[5-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]-2-nitrophenyl]ethanone
CID 104613687
1-(2,3-difluoro-6-nitrophenyl)-2,5-dimethylpiperazine
CID 64983469
[5-methyl-4-(4-nitro-2-pyridinyl)morpholin-2-yl]methanol
CID 81219361
[5-methyl-4-(5-nitropyrimidin-2-yl)morpholin-2-yl]methanol
CID 81218886
[4-[4-(aminomethyl)-2,6-difluorophenyl]-5-methylmorpholin-2-yl]methanol
CID 81204114
[4-[(2R,5R)-2-(hydroxymethyl)-5-methylmorpholin-4-yl]-3-nitrophenyl]-phenylmethanone
CID 97322036
2-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]-5-nitrobenzonitrile
CID 81219847
[5-methyl-4-[3-(methylamino)-5-nitrophenyl]morpholin-2-yl]methanol
CID 81217943
2-amino-3-fluoro-6-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]benzoic acid
CID 83207204
(2-chloro-3-nitrophenyl)-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]methanone
CID 115931366

Frequently Asked Questions

What is the IUPAC name of [4-(2,3-difluoro-6-nitrophenyl)-5-methylmorpholin-2-yl]methanol?
The IUPAC name of [4-(2,3-difluoro-6-nitrophenyl)-5-methylmorpholin-2-yl]methanol (CID 81219444) is [4-(2,3-difluoro-6-nitrophenyl)-5-methylmorpholin-2-yl]methanol.
What is the SMILES notation for [4-(2,3-difluoro-6-nitrophenyl)-5-methylmorpholin-2-yl]methanol?
The canonical SMILES for [4-(2,3-difluoro-6-nitrophenyl)-5-methylmorpholin-2-yl]methanol is CC1COC(CO)CN1c1c([N+](=O)[O-])ccc(F)c1F.
What is the InChIKey of [4-(2,3-difluoro-6-nitrophenyl)-5-methylmorpholin-2-yl]methanol?
The InChIKey is CQUJFHPENORFMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2N2O4/c1-7-6-20-8(5-17)4-15(7)12-10(16(18)19)3-2-9(13)11(12)14/h2-3,7-8,17H,4-6H2,1H3.
What are the key properties of [4-(2,3-difluoro-6-nitrophenyl)-5-methylmorpholin-2-yl]methanol?
[4-(2,3-difluoro-6-nitrophenyl)-5-methylmorpholin-2-yl]methanol has a molecular weight of 288.25 g/mol, XLogP of 1.46, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,3-difluoro-6-nitrophenyl)-5-methylmorpholin-2-yl]methanol is sourced from PubChem (CID 81219444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).