[2-fluoro-4-[(4-methylmorpholin-2-yl)methoxy]phenyl]boronic acid

C12H17BFNO4 — CID 79182948

IUPAC[2-fluoro-4-[(4-methylmorpholin-2-yl)methoxy]phenyl]boronic acid
SMILESCN1CCOC(COc2ccc(B(O)O)c(F)c2)C1
InChIInChI=1S/C12H17BFNO4/c1-15-4-5-18-10(7-15)8-19-9-2-3-11(13(16)17)12(14)6-9/h2-3,6,10,16-17H,4-5,7-8H2,1H3
InChIKeyHWYHMQWRKSHITO-UHFFFAOYSA-N
MW269.08 g/mol
LogP-0.79
Rot. Bonds4

About [2-fluoro-4-[(4-methylmorpholin-2-yl)methoxy]phenyl]boronic acid

[2-fluoro-4-[(4-methylmorpholin-2-yl)methoxy]phenyl]boronic acid (PubChem CID 79182948) has the molecular formula C12H17BFNO4 and a molecular weight of 269.08 g/mol. Its IUPAC name is [2-fluoro-4-[(4-methylmorpholin-2-yl)methoxy]phenyl]boronic acid.

Molecular Properties

Compound Name[2-fluoro-4-[(4-methylmorpholin-2-yl)methoxy]phenyl]boronic acid
PubChem CID79182948
Molecular FormulaC12H17BFNO4
Molecular Weight269.08 g/mol
Exact Mass269.12
IUPAC Name[2-fluoro-4-[(4-methylmorpholin-2-yl)methoxy]phenyl]boronic acid
SMILESCN1CCOC(COc2ccc(B(O)O)c(F)c2)C1
InChIInChI=1S/C12H17BFNO4/c1-15-4-5-18-10(7-15)8-19-9-2-3-11(13(16)17)12(14)6-9/h2-3,6,10,16-17H,4-5,7-8H2,1H3
InChIKeyHWYHMQWRKSHITO-UHFFFAOYSA-N
XLogP-0.79
TPSA62.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.08
LogP ≤ 5-0.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[2-fluoro-4-[(4-methylmorpholin-2-yl)methoxy]phenyl]ethanamine
CID 107716380
4-[(4-methylmorpholin-2-yl)methoxy]aniline
CID 79166940
[5-[(4-methylmorpholin-2-yl)methoxy]-3-pyridinyl]boronic acid
CID 79182686
2-chloro-4-[(4-methylmorpholin-2-yl)methoxy]benzenecarbothioamide
CID 102724337
2-[(3-chlorophenoxy)methyl]-4-methylmorpholine
CID 71048945
[4-(cyclopentylmethoxy)-2-fluorophenyl]boronic acid
CID 65203320
3-[(4-methylmorpholin-2-yl)methoxy]benzoic acid
CID 79166366
4-[(4-methylmorpholin-2-yl)methoxy]benzenecarbothioamide
CID 79171418
[3-fluoro-4-[(4-methylmorpholin-2-yl)methoxy]phenyl]methanol
CID 107690789
(1S)-1-[4-[(4-methylmorpholin-2-yl)methoxy]phenyl]propan-1-ol
CID 79172364
2-[(3-fluoro-4-methylphenoxy)methyl]-4-propan-2-ylmorpholine
CID 107171230
N-[1-[4-[(4-methylmorpholin-2-yl)methoxy]phenyl]ethylidene]hydroxylamine
CID 79171845

Frequently Asked Questions

What is the IUPAC name of [2-fluoro-4-[(4-methylmorpholin-2-yl)methoxy]phenyl]boronic acid?
The IUPAC name of [2-fluoro-4-[(4-methylmorpholin-2-yl)methoxy]phenyl]boronic acid (CID 79182948) is [2-fluoro-4-[(4-methylmorpholin-2-yl)methoxy]phenyl]boronic acid.
What is the SMILES notation for [2-fluoro-4-[(4-methylmorpholin-2-yl)methoxy]phenyl]boronic acid?
The canonical SMILES for [2-fluoro-4-[(4-methylmorpholin-2-yl)methoxy]phenyl]boronic acid is CN1CCOC(COc2ccc(B(O)O)c(F)c2)C1.
What is the InChIKey of [2-fluoro-4-[(4-methylmorpholin-2-yl)methoxy]phenyl]boronic acid?
The InChIKey is HWYHMQWRKSHITO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BFNO4/c1-15-4-5-18-10(7-15)8-19-9-2-3-11(13(16)17)12(14)6-9/h2-3,6,10,16-17H,4-5,7-8H2,1H3.
What are the key properties of [2-fluoro-4-[(4-methylmorpholin-2-yl)methoxy]phenyl]boronic acid?
[2-fluoro-4-[(4-methylmorpholin-2-yl)methoxy]phenyl]boronic acid has a molecular weight of 269.08 g/mol, XLogP of -0.79, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-fluoro-4-[(4-methylmorpholin-2-yl)methoxy]phenyl]boronic acid is sourced from PubChem (CID 79182948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).