3-fluoro-2-(trimethylazaniumyl)pent-4-enoate

C8H14FNO2 — CID 87378390

IUPAC3-fluoro-2-(trimethylazaniumyl)pent-4-enoate
SMILESC=CC(F)C(C(=O)[O-])[N+](C)(C)C
InChIInChI=1S/C8H14FNO2/c1-5-6(9)7(8(11)12)10(2,3)4/h5-7H,1H2,2-4H3
InChIKeyLBISWPBSBCXGIS-UHFFFAOYSA-N
MW175.20 g/mol
LogP-0.66
Rot. Bonds4

About 3-fluoro-2-(trimethylazaniumyl)pent-4-enoate

3-fluoro-2-(trimethylazaniumyl)pent-4-enoate (PubChem CID 87378390) has the molecular formula C8H14FNO2 and a molecular weight of 175.20 g/mol. Its IUPAC name is 3-fluoro-2-(trimethylazaniumyl)pent-4-enoate.

Molecular Properties

Compound Name3-fluoro-2-(trimethylazaniumyl)pent-4-enoate
PubChem CID87378390
Molecular FormulaC8H14FNO2
Molecular Weight175.20 g/mol
Exact Mass175.10
IUPAC Name3-fluoro-2-(trimethylazaniumyl)pent-4-enoate
SMILESC=CC(F)C(C(=O)[O-])[N+](C)(C)C
InChIInChI=1S/C8H14FNO2/c1-5-6(9)7(8(11)12)10(2,3)4/h5-7H,1H2,2-4H3
InChIKeyLBISWPBSBCXGIS-UHFFFAOYSA-N
XLogP-0.66
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.20
LogP ≤ 5-0.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-2-(trimethylazaniumyl)pent-4-enoate?
The IUPAC name of 3-fluoro-2-(trimethylazaniumyl)pent-4-enoate (CID 87378390) is 3-fluoro-2-(trimethylazaniumyl)pent-4-enoate.
What is the SMILES notation for 3-fluoro-2-(trimethylazaniumyl)pent-4-enoate?
The canonical SMILES for 3-fluoro-2-(trimethylazaniumyl)pent-4-enoate is C=CC(F)C(C(=O)[O-])[N+](C)(C)C.
What is the InChIKey of 3-fluoro-2-(trimethylazaniumyl)pent-4-enoate?
The InChIKey is LBISWPBSBCXGIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14FNO2/c1-5-6(9)7(8(11)12)10(2,3)4/h5-7H,1H2,2-4H3.
What are the key properties of 3-fluoro-2-(trimethylazaniumyl)pent-4-enoate?
3-fluoro-2-(trimethylazaniumyl)pent-4-enoate has a molecular weight of 175.20 g/mol, XLogP of -0.66, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-2-(trimethylazaniumyl)pent-4-enoate is sourced from PubChem (CID 87378390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).