4-[3-(2,2-difluoroethoxy)propanoyl]morpholine-2-carbonitrile

C10H14F2N2O3 — CID 103208289

IUPAC4-[3-(2,2-difluoroethoxy)propanoyl]morpholine-2-carbonitrile
SMILESN#CC1CN(C(=O)CCOCC(F)F)CCO1
InChIInChI=1S/C10H14F2N2O3/c11-9(12)7-16-3-1-10(15)14-2-4-17-8(5-13)6-14/h8-9H,1-4,6-7H2
InChIKeySPGQEWLQCHXIIF-UHFFFAOYSA-N
MW248.23 g/mol
LogP0.41
Rot. Bonds5

About 4-[3-(2,2-difluoroethoxy)propanoyl]morpholine-2-carbonitrile

4-[3-(2,2-difluoroethoxy)propanoyl]morpholine-2-carbonitrile (PubChem CID 103208289) has the molecular formula C10H14F2N2O3 and a molecular weight of 248.23 g/mol. Its IUPAC name is 4-[3-(2,2-difluoroethoxy)propanoyl]morpholine-2-carbonitrile.

Molecular Properties

Compound Name4-[3-(2,2-difluoroethoxy)propanoyl]morpholine-2-carbonitrile
PubChem CID103208289
Molecular FormulaC10H14F2N2O3
Molecular Weight248.23 g/mol
Exact Mass248.10
IUPAC Name4-[3-(2,2-difluoroethoxy)propanoyl]morpholine-2-carbonitrile
SMILESN#CC1CN(C(=O)CCOCC(F)F)CCO1
InChIInChI=1S/C10H14F2N2O3/c11-9(12)7-16-3-1-10(15)14-2-4-17-8(5-13)6-14/h8-9H,1-4,6-7H2
InChIKeySPGQEWLQCHXIIF-UHFFFAOYSA-N
XLogP0.41
TPSA62.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.23
LogP ≤ 50.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(2,2-difluoroethoxy)propanoyl]morpholine-2-carbonitrile?
The IUPAC name of 4-[3-(2,2-difluoroethoxy)propanoyl]morpholine-2-carbonitrile (CID 103208289) is 4-[3-(2,2-difluoroethoxy)propanoyl]morpholine-2-carbonitrile.
What is the SMILES notation for 4-[3-(2,2-difluoroethoxy)propanoyl]morpholine-2-carbonitrile?
The canonical SMILES for 4-[3-(2,2-difluoroethoxy)propanoyl]morpholine-2-carbonitrile is N#CC1CN(C(=O)CCOCC(F)F)CCO1.
What is the InChIKey of 4-[3-(2,2-difluoroethoxy)propanoyl]morpholine-2-carbonitrile?
The InChIKey is SPGQEWLQCHXIIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F2N2O3/c11-9(12)7-16-3-1-10(15)14-2-4-17-8(5-13)6-14/h8-9H,1-4,6-7H2.
What are the key properties of 4-[3-(2,2-difluoroethoxy)propanoyl]morpholine-2-carbonitrile?
4-[3-(2,2-difluoroethoxy)propanoyl]morpholine-2-carbonitrile has a molecular weight of 248.23 g/mol, XLogP of 0.41, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2,2-difluoroethoxy)propanoyl]morpholine-2-carbonitrile is sourced from PubChem (CID 103208289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).