(2,6-dimethylmorpholin-4-yl)-(3-fluoro-4-methylphenyl)methanediol;ethane

C18H32FNO3 — CID 145069999

IUPAC(2,6-dimethylmorpholin-4-yl)-(3-fluoro-4-methylphenyl)methanediol;ethane
SMILESCC.CC.Cc1ccc(C(O)(O)N2CC(C)OC(C)C2)cc1F
InChIInChI=1S/C14H20FNO3.2C2H6/c1-9-4-5-12(6-13(9)15)14(17,18)16-7-10(2)19-11(3)8-16;2*1-2/h4-6,10-11,17-18H,7-8H2,1-3H3;2*1-2H3
InChIKeyMSLJPOSSMXKUHQ-UHFFFAOYSA-N
MW329.46 g/mol
LogP3.39
Rot. Bonds2

About (2,6-dimethylmorpholin-4-yl)-(3-fluoro-4-methylphenyl)methanediol;ethane

(2,6-dimethylmorpholin-4-yl)-(3-fluoro-4-methylphenyl)methanediol;ethane (PubChem CID 145069999) has the molecular formula C18H32FNO3 and a molecular weight of 329.46 g/mol. Its IUPAC name is (2,6-dimethylmorpholin-4-yl)-(3-fluoro-4-methylphenyl)methanediol;ethane.

Molecular Properties

Compound Name(2,6-dimethylmorpholin-4-yl)-(3-fluoro-4-methylphenyl)methanediol;ethane
PubChem CID145069999
Molecular FormulaC18H32FNO3
Molecular Weight329.46 g/mol
Exact Mass329.24
IUPAC Name(2,6-dimethylmorpholin-4-yl)-(3-fluoro-4-methylphenyl)methanediol;ethane
SMILESCC.CC.Cc1ccc(C(O)(O)N2CC(C)OC(C)C2)cc1F
InChIInChI=1S/C14H20FNO3.2C2H6/c1-9-4-5-12(6-13(9)15)14(17,18)16-7-10(2)19-11(3)8-16;2*1-2/h4-6,10-11,17-18H,7-8H2,1-3H3;2*1-2H3
InChIKeyMSLJPOSSMXKUHQ-UHFFFAOYSA-N
XLogP3.39
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.46
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,6-dimethylmorpholin-4-yl)-(3-fluoro-4-methylphenyl)methanediol;ethane?
The IUPAC name of (2,6-dimethylmorpholin-4-yl)-(3-fluoro-4-methylphenyl)methanediol;ethane (CID 145069999) is (2,6-dimethylmorpholin-4-yl)-(3-fluoro-4-methylphenyl)methanediol;ethane.
What is the SMILES notation for (2,6-dimethylmorpholin-4-yl)-(3-fluoro-4-methylphenyl)methanediol;ethane?
The canonical SMILES for (2,6-dimethylmorpholin-4-yl)-(3-fluoro-4-methylphenyl)methanediol;ethane is CC.CC.Cc1ccc(C(O)(O)N2CC(C)OC(C)C2)cc1F.
What is the InChIKey of (2,6-dimethylmorpholin-4-yl)-(3-fluoro-4-methylphenyl)methanediol;ethane?
The InChIKey is MSLJPOSSMXKUHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FNO3.2C2H6/c1-9-4-5-12(6-13(9)15)14(17,18)16-7-10(2)19-11(3)8-16;2*1-2/h4-6,10-11,17-18H,7-8H2,1-3H3;2*1-2H3.
What are the key properties of (2,6-dimethylmorpholin-4-yl)-(3-fluoro-4-methylphenyl)methanediol;ethane?
(2,6-dimethylmorpholin-4-yl)-(3-fluoro-4-methylphenyl)methanediol;ethane has a molecular weight of 329.46 g/mol, XLogP of 3.39, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-dimethylmorpholin-4-yl)-(3-fluoro-4-methylphenyl)methanediol;ethane is sourced from PubChem (CID 145069999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).