4-(2,5-dimethylmorpholin-4-yl)-3,5-difluorobenzonitrile

C13H14F2N2O — CID 81283111

IUPAC4-(2,5-dimethylmorpholin-4-yl)-3,5-difluorobenzonitrile
SMILESCC1CN(c2c(F)cc(C#N)cc2F)C(C)CO1
InChIInChI=1S/C13H14F2N2O/c1-8-7-18-9(2)6-17(8)13-11(14)3-10(5-16)4-12(13)15/h3-4,8-9H,6-7H2,1-2H3
InChIKeyLJFSVSREGZOBER-UHFFFAOYSA-N
MW252.26 g/mol
LogP2.45
Rot. Bonds1

About 4-(2,5-dimethylmorpholin-4-yl)-3,5-difluorobenzonitrile

4-(2,5-dimethylmorpholin-4-yl)-3,5-difluorobenzonitrile (PubChem CID 81283111) has the molecular formula C13H14F2N2O and a molecular weight of 252.26 g/mol. Its IUPAC name is 4-(2,5-dimethylmorpholin-4-yl)-3,5-difluorobenzonitrile.

Molecular Properties

Compound Name4-(2,5-dimethylmorpholin-4-yl)-3,5-difluorobenzonitrile
PubChem CID81283111
Molecular FormulaC13H14F2N2O
Molecular Weight252.26 g/mol
Exact Mass252.11
IUPAC Name4-(2,5-dimethylmorpholin-4-yl)-3,5-difluorobenzonitrile
SMILESCC1CN(c2c(F)cc(C#N)cc2F)C(C)CO1
InChIInChI=1S/C13H14F2N2O/c1-8-7-18-9(2)6-17(8)13-11(14)3-10(5-16)4-12(13)15/h3-4,8-9H,6-7H2,1-2H3
InChIKeyLJFSVSREGZOBER-UHFFFAOYSA-N
XLogP2.45
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.26
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-(2,5-dimethylmorpholin-4-yl)-3,5-difluorophenyl]butan-2-amine
CID 63786633
2-bromo-4-(2,5-dimethylmorpholin-4-yl)-3-fluorobenzonitrile
CID 107533240
2-(2,5-dimethylmorpholin-4-yl)benzonitrile
CID 43429898
2-(2,5-dimethylmorpholin-4-yl)-5-(trifluoromethyl)benzonitrile
CID 43544774
4-(2,5-dimethylmorpholin-4-yl)-3-fluorobenzaldehyde
CID 43544756
3,5-difluoro-4-[(3R)-3-methylpiperazin-1-yl]benzonitrile
CID 104976145
1-[2-(2,5-dimethylmorpholin-4-yl)-3-fluorophenyl]ethanol
CID 114059102
4-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-3,5-difluorobenzonitrile
CID 81283690
4-(2-azabicyclo[2.2.1]heptan-2-yl)-3,5-difluorobenzonitrile
CID 78988271
5-chloro-2-(2,5-dimethylmorpholin-4-yl)-4-fluoroaniline
CID 66076821
[4-(5-ethyl-2-methylmorpholin-4-yl)-3,5-difluorophenyl]methanamine
CID 63078187
3,5-difluoro-4-[(2S,4R)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]benzonitrile
CID 128978274

Frequently Asked Questions

What is the IUPAC name of 4-(2,5-dimethylmorpholin-4-yl)-3,5-difluorobenzonitrile?
The IUPAC name of 4-(2,5-dimethylmorpholin-4-yl)-3,5-difluorobenzonitrile (CID 81283111) is 4-(2,5-dimethylmorpholin-4-yl)-3,5-difluorobenzonitrile.
What is the SMILES notation for 4-(2,5-dimethylmorpholin-4-yl)-3,5-difluorobenzonitrile?
The canonical SMILES for 4-(2,5-dimethylmorpholin-4-yl)-3,5-difluorobenzonitrile is CC1CN(c2c(F)cc(C#N)cc2F)C(C)CO1.
What is the InChIKey of 4-(2,5-dimethylmorpholin-4-yl)-3,5-difluorobenzonitrile?
The InChIKey is LJFSVSREGZOBER-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F2N2O/c1-8-7-18-9(2)6-17(8)13-11(14)3-10(5-16)4-12(13)15/h3-4,8-9H,6-7H2,1-2H3.
What are the key properties of 4-(2,5-dimethylmorpholin-4-yl)-3,5-difluorobenzonitrile?
4-(2,5-dimethylmorpholin-4-yl)-3,5-difluorobenzonitrile has a molecular weight of 252.26 g/mol, XLogP of 2.45, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-dimethylmorpholin-4-yl)-3,5-difluorobenzonitrile is sourced from PubChem (CID 81283111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).