3-fluoro-5-[2-(hydroxymethyl)morpholin-4-yl]benzonitrile

C12H13FN2O2 — CID 102816958

IUPAC3-fluoro-5-[2-(hydroxymethyl)morpholin-4-yl]benzonitrile
SMILESN#Cc1cc(F)cc(N2CCOC(CO)C2)c1
InChIInChI=1S/C12H13FN2O2/c13-10-3-9(6-14)4-11(5-10)15-1-2-17-12(7-15)8-16/h3-5,12,16H,1-2,7-8H2
InChIKeyDZZWFPMDWLMKFN-UHFFFAOYSA-N
MW236.25 g/mol
LogP0.89
Rot. Bonds2

About 3-fluoro-5-[2-(hydroxymethyl)morpholin-4-yl]benzonitrile

3-fluoro-5-[2-(hydroxymethyl)morpholin-4-yl]benzonitrile (PubChem CID 102816958) has the molecular formula C12H13FN2O2 and a molecular weight of 236.25 g/mol. Its IUPAC name is 3-fluoro-5-[2-(hydroxymethyl)morpholin-4-yl]benzonitrile.

Molecular Properties

Compound Name3-fluoro-5-[2-(hydroxymethyl)morpholin-4-yl]benzonitrile
PubChem CID102816958
Molecular FormulaC12H13FN2O2
Molecular Weight236.25 g/mol
Exact Mass236.10
IUPAC Name3-fluoro-5-[2-(hydroxymethyl)morpholin-4-yl]benzonitrile
SMILESN#Cc1cc(F)cc(N2CCOC(CO)C2)c1
InChIInChI=1S/C12H13FN2O2/c13-10-3-9(6-14)4-11(5-10)15-1-2-17-12(7-15)8-16/h3-5,12,16H,1-2,7-8H2
InChIKeyDZZWFPMDWLMKFN-UHFFFAOYSA-N
XLogP0.89
TPSA56.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.25
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2-ethylmorpholin-4-yl)-5-fluorobenzonitrile
CID 102815400
3-(2-ethyl-1,4-oxazepan-4-yl)-5-fluorobenzonitrile
CID 114218418
3-fluoro-5-(3-hydroxypyrrolidin-1-yl)benzonitrile
CID 102816263
4-amino-3-[2-(hydroxymethyl)morpholin-4-yl]benzonitrile
CID 104712170
[(2S)-4-(3-amino-4-fluorophenyl)morpholin-2-yl]methanol
CID 162439692
[(2R)-4-(3-amino-4-fluorophenyl)morpholin-2-yl]methanol
CID 166940465
2,3-difluoro-4-[2-(hydroxymethyl)morpholin-4-yl]benzonitrile
CID 107934019
[4-(5-fluoropyrimidin-2-yl)morpholin-2-yl]methanol
CID 115750247
3-(azocan-1-yl)-5-fluorobenzonitrile
CID 102815222
3-(2-ethylmorpholin-4-yl)benzonitrile
CID 102815399
5-bromo-2-[(2R)-2-(hydroxymethyl)morpholin-4-yl]benzonitrile
CID 97350200
3-fluoro-5-(3-methylmorpholin-4-yl)benzonitrile
CID 102815380

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-[2-(hydroxymethyl)morpholin-4-yl]benzonitrile?
The IUPAC name of 3-fluoro-5-[2-(hydroxymethyl)morpholin-4-yl]benzonitrile (CID 102816958) is 3-fluoro-5-[2-(hydroxymethyl)morpholin-4-yl]benzonitrile.
What is the SMILES notation for 3-fluoro-5-[2-(hydroxymethyl)morpholin-4-yl]benzonitrile?
The canonical SMILES for 3-fluoro-5-[2-(hydroxymethyl)morpholin-4-yl]benzonitrile is N#Cc1cc(F)cc(N2CCOC(CO)C2)c1.
What is the InChIKey of 3-fluoro-5-[2-(hydroxymethyl)morpholin-4-yl]benzonitrile?
The InChIKey is DZZWFPMDWLMKFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN2O2/c13-10-3-9(6-14)4-11(5-10)15-1-2-17-12(7-15)8-16/h3-5,12,16H,1-2,7-8H2.
What are the key properties of 3-fluoro-5-[2-(hydroxymethyl)morpholin-4-yl]benzonitrile?
3-fluoro-5-[2-(hydroxymethyl)morpholin-4-yl]benzonitrile has a molecular weight of 236.25 g/mol, XLogP of 0.89, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-[2-(hydroxymethyl)morpholin-4-yl]benzonitrile is sourced from PubChem (CID 102816958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).