ethyl 4,4-difluoro-3-morpholin-4-ium-4-ylidenebutanoate

C10H16F2NO3+ — CID 175561739

IUPACethyl 4,4-difluoro-3-morpholin-4-ium-4-ylidenebutanoate
SMILESCCOC(=O)CC(C(F)F)=[N+]1CCOCC1
InChIInChI=1S/C10H16F2NO3/c1-2-16-9(14)7-8(10(11)12)13-3-5-15-6-4-13/h10H,2-7H2,1H3/q+1
InChIKeyZRVVPFWITUVZDU-UHFFFAOYSA-N
MW236.24 g/mol
LogP0.69
Rot. Bonds4

About ethyl 4,4-difluoro-3-morpholin-4-ium-4-ylidenebutanoate

ethyl 4,4-difluoro-3-morpholin-4-ium-4-ylidenebutanoate (PubChem CID 175561739) has the molecular formula C10H16F2NO3+ and a molecular weight of 236.24 g/mol. Its IUPAC name is ethyl 4,4-difluoro-3-morpholin-4-ium-4-ylidenebutanoate.

Molecular Properties

Compound Nameethyl 4,4-difluoro-3-morpholin-4-ium-4-ylidenebutanoate
PubChem CID175561739
Molecular FormulaC10H16F2NO3+
Molecular Weight236.24 g/mol
Exact Mass236.11
IUPAC Nameethyl 4,4-difluoro-3-morpholin-4-ium-4-ylidenebutanoate
SMILESCCOC(=O)CC(C(F)F)=[N+]1CCOCC1
InChIInChI=1S/C10H16F2NO3/c1-2-16-9(14)7-8(10(11)12)13-3-5-15-6-4-13/h10H,2-7H2,1H3/q+1
InChIKeyZRVVPFWITUVZDU-UHFFFAOYSA-N
XLogP0.69
TPSA38.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.24
LogP ≤ 50.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4,4-difluoro-3-morpholin-4-ium-4-ylidenebutanoate?
The IUPAC name of ethyl 4,4-difluoro-3-morpholin-4-ium-4-ylidenebutanoate (CID 175561739) is ethyl 4,4-difluoro-3-morpholin-4-ium-4-ylidenebutanoate.
What is the SMILES notation for ethyl 4,4-difluoro-3-morpholin-4-ium-4-ylidenebutanoate?
The canonical SMILES for ethyl 4,4-difluoro-3-morpholin-4-ium-4-ylidenebutanoate is CCOC(=O)CC(C(F)F)=[N+]1CCOCC1.
What is the InChIKey of ethyl 4,4-difluoro-3-morpholin-4-ium-4-ylidenebutanoate?
The InChIKey is ZRVVPFWITUVZDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16F2NO3/c1-2-16-9(14)7-8(10(11)12)13-3-5-15-6-4-13/h10H,2-7H2,1H3/q+1.
What are the key properties of ethyl 4,4-difluoro-3-morpholin-4-ium-4-ylidenebutanoate?
ethyl 4,4-difluoro-3-morpholin-4-ium-4-ylidenebutanoate has a molecular weight of 236.24 g/mol, XLogP of 0.69, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,4-difluoro-3-morpholin-4-ium-4-ylidenebutanoate is sourced from PubChem (CID 175561739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).