[4-(5-bromo-4-fluoro-2-nitrophenyl)-6,6-dimethylmorpholin-2-yl]methanol

C13H16BrFN2O4 — CID 114779438

IUPAC[4-(5-bromo-4-fluoro-2-nitrophenyl)-6,6-dimethylmorpholin-2-yl]methanol
SMILESCC1(C)CN(c2cc(Br)c(F)cc2[N+](=O)[O-])CC(CO)O1
InChIInChI=1S/C13H16BrFN2O4/c1-13(2)7-16(5-8(6-18)21-13)11-3-9(14)10(15)4-12(11)17(19)20/h3-4,8,18H,5-7H2,1-2H3
InChIKeyDBLDAZONRQQWRT-UHFFFAOYSA-N
MW363.18 g/mol
LogP2.47
Rot. Bonds3

About [4-(5-bromo-4-fluoro-2-nitrophenyl)-6,6-dimethylmorpholin-2-yl]methanol

[4-(5-bromo-4-fluoro-2-nitrophenyl)-6,6-dimethylmorpholin-2-yl]methanol (PubChem CID 114779438) has the molecular formula C13H16BrFN2O4 and a molecular weight of 363.18 g/mol. Its IUPAC name is [4-(5-bromo-4-fluoro-2-nitrophenyl)-6,6-dimethylmorpholin-2-yl]methanol.

Molecular Properties

Compound Name[4-(5-bromo-4-fluoro-2-nitrophenyl)-6,6-dimethylmorpholin-2-yl]methanol
PubChem CID114779438
Molecular FormulaC13H16BrFN2O4
Molecular Weight363.18 g/mol
Exact Mass362.03
IUPAC Name[4-(5-bromo-4-fluoro-2-nitrophenyl)-6,6-dimethylmorpholin-2-yl]methanol
SMILESCC1(C)CN(c2cc(Br)c(F)cc2[N+](=O)[O-])CC(CO)O1
InChIInChI=1S/C13H16BrFN2O4/c1-13(2)7-16(5-8(6-18)21-13)11-3-9(14)10(15)4-12(11)17(19)20/h3-4,8,18H,5-7H2,1-2H3
InChIKeyDBLDAZONRQQWRT-UHFFFAOYSA-N
XLogP2.47
TPSA75.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.18
LogP ≤ 52.47
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-(4-bromo-5-fluoro-2-nitrophenyl)-6,6-dimethylmorpholin-2-yl]methanol
CID 114779458
[4-(4-chloro-5-fluoro-2-nitrophenyl)-6,6-dimethylmorpholin-2-yl]methanol
CID 114779331
[4-(4-chloro-2-nitrophenyl)-6,6-dimethylmorpholin-2-yl]methanol
CID 114779472
[1-(4-bromo-5-fluoro-2-nitrophenyl)azetidin-3-yl]methanol
CID 66111877
[1-(5-bromo-4-fluoro-2-nitrophenyl)piperidin-3-yl]methanol
CID 116739630
[1-(4-bromo-5-fluoro-2-nitrophenyl)pyrrolidin-3-yl]methanol
CID 66112465
[1-(5-bromo-4-fluoro-2-nitrophenyl)piperidin-2-yl]methanol
CID 116739629
[6,6-dimethyl-4-[6-(methylamino)-3-nitro-2-pyridinyl]morpholin-2-yl]methanol
CID 114782729
[6,6-dimethyl-4-(6-nitro-3-pyridinyl)morpholin-2-yl]methanol
CID 114779409
[4-[4-bromo-2-(trifluoromethyl)phenyl]-6,6-dimethylmorpholin-2-yl]methanol
CID 114779373
(1S)-1-[5-fluoro-2-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]-4-methylphenyl]ethanol
CID 104969884
N-[[1-(5-bromo-4-fluoro-2-nitrophenyl)piperidin-4-yl]methyl]ethanamine
CID 116739573

Frequently Asked Questions

What is the IUPAC name of [4-(5-bromo-4-fluoro-2-nitrophenyl)-6,6-dimethylmorpholin-2-yl]methanol?
The IUPAC name of [4-(5-bromo-4-fluoro-2-nitrophenyl)-6,6-dimethylmorpholin-2-yl]methanol (CID 114779438) is [4-(5-bromo-4-fluoro-2-nitrophenyl)-6,6-dimethylmorpholin-2-yl]methanol.
What is the SMILES notation for [4-(5-bromo-4-fluoro-2-nitrophenyl)-6,6-dimethylmorpholin-2-yl]methanol?
The canonical SMILES for [4-(5-bromo-4-fluoro-2-nitrophenyl)-6,6-dimethylmorpholin-2-yl]methanol is CC1(C)CN(c2cc(Br)c(F)cc2[N+](=O)[O-])CC(CO)O1.
What is the InChIKey of [4-(5-bromo-4-fluoro-2-nitrophenyl)-6,6-dimethylmorpholin-2-yl]methanol?
The InChIKey is DBLDAZONRQQWRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrFN2O4/c1-13(2)7-16(5-8(6-18)21-13)11-3-9(14)10(15)4-12(11)17(19)20/h3-4,8,18H,5-7H2,1-2H3.
What are the key properties of [4-(5-bromo-4-fluoro-2-nitrophenyl)-6,6-dimethylmorpholin-2-yl]methanol?
[4-(5-bromo-4-fluoro-2-nitrophenyl)-6,6-dimethylmorpholin-2-yl]methanol has a molecular weight of 363.18 g/mol, XLogP of 2.47, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-bromo-4-fluoro-2-nitrophenyl)-6,6-dimethylmorpholin-2-yl]methanol is sourced from PubChem (CID 114779438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).