4-(4-cyano-2,6-difluorophenyl)morpholine-2-carboxylic acid

C12H10F2N2O3 — CID 81293789

IUPAC4-(4-cyano-2,6-difluorophenyl)morpholine-2-carboxylic acid
SMILESN#Cc1cc(F)c(N2CCOC(C(=O)O)C2)c(F)c1
InChIInChI=1S/C12H10F2N2O3/c13-8-3-7(5-15)4-9(14)11(8)16-1-2-19-10(6-16)12(17)18/h3-4,10H,1-2,6H2,(H,17,18)
InChIKeyINIOIRBCSJRPRU-UHFFFAOYSA-N
MW268.22 g/mol
LogP1.13
Rot. Bonds2

About 4-(4-cyano-2,6-difluorophenyl)morpholine-2-carboxylic acid

4-(4-cyano-2,6-difluorophenyl)morpholine-2-carboxylic acid (PubChem CID 81293789) has the molecular formula C12H10F2N2O3 and a molecular weight of 268.22 g/mol. Its IUPAC name is 4-(4-cyano-2,6-difluorophenyl)morpholine-2-carboxylic acid.

Molecular Properties

Compound Name4-(4-cyano-2,6-difluorophenyl)morpholine-2-carboxylic acid
PubChem CID81293789
Molecular FormulaC12H10F2N2O3
Molecular Weight268.22 g/mol
Exact Mass268.07
IUPAC Name4-(4-cyano-2,6-difluorophenyl)morpholine-2-carboxylic acid
SMILESN#Cc1cc(F)c(N2CCOC(C(=O)O)C2)c(F)c1
InChIInChI=1S/C12H10F2N2O3/c13-8-3-7(5-15)4-9(14)11(8)16-1-2-19-10(6-16)12(17)18/h3-4,10H,1-2,6H2,(H,17,18)
InChIKeyINIOIRBCSJRPRU-UHFFFAOYSA-N
XLogP1.13
TPSA73.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.22
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-cyano-2,6-difluorophenyl)piperidine-3-carboxylic acid
CID 81293301
3,5-difluoro-4-[(3S)-3-hydroxypiperidin-1-yl]benzonitrile
CID 107225503
3,5-difluoro-4-[(3R)-3-methylpiperazin-1-yl]benzonitrile
CID 104976145
3,5-difluoro-4-(4-formylpiperidin-1-yl)benzonitrile
CID 81285282
3,5-difluoro-4-[3-(hydroxymethyl)pyrrolidin-1-yl]benzonitrile
CID 78998796
1-(4-cyano-2,6-difluorophenyl)azepane-2-carboxylic acid
CID 81294626
4-(2,6-dimethylphenyl)morpholine-2-carboxylic acid
CID 117008757
3,5-difluoro-4-(3-piperidin-1-ylpyrrolidin-1-yl)benzonitrile
CID 78949602
(2S)-4-(3-fluorophenyl)morpholine-2-carboxylic acid
CID 95804351
4-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-3,5-difluorobenzonitrile
CID 81283690
3-fluoro-4-[[2-(piperidine-1-carbonyl)morpholin-4-yl]methyl]benzonitrile
CID 146078095
3,5-difluoro-4-[3-(hydroxymethyl)azetidin-1-yl]benzonitrile
CID 81294710

Frequently Asked Questions

What is the IUPAC name of 4-(4-cyano-2,6-difluorophenyl)morpholine-2-carboxylic acid?
The IUPAC name of 4-(4-cyano-2,6-difluorophenyl)morpholine-2-carboxylic acid (CID 81293789) is 4-(4-cyano-2,6-difluorophenyl)morpholine-2-carboxylic acid.
What is the SMILES notation for 4-(4-cyano-2,6-difluorophenyl)morpholine-2-carboxylic acid?
The canonical SMILES for 4-(4-cyano-2,6-difluorophenyl)morpholine-2-carboxylic acid is N#Cc1cc(F)c(N2CCOC(C(=O)O)C2)c(F)c1.
What is the InChIKey of 4-(4-cyano-2,6-difluorophenyl)morpholine-2-carboxylic acid?
The InChIKey is INIOIRBCSJRPRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F2N2O3/c13-8-3-7(5-15)4-9(14)11(8)16-1-2-19-10(6-16)12(17)18/h3-4,10H,1-2,6H2,(H,17,18).
What are the key properties of 4-(4-cyano-2,6-difluorophenyl)morpholine-2-carboxylic acid?
4-(4-cyano-2,6-difluorophenyl)morpholine-2-carboxylic acid has a molecular weight of 268.22 g/mol, XLogP of 1.13, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-cyano-2,6-difluorophenyl)morpholine-2-carboxylic acid is sourced from PubChem (CID 81293789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).