3,4,4-trifluorobut-3-enyl nitrate

C4H4F3NO3 — CID 19704280

IUPAC3,4,4-trifluorobut-3-enyl nitrate
SMILESO=[N+]([O-])OCCC(F)=C(F)F
InChIInChI=1S/C4H4F3NO3/c5-3(4(6)7)1-2-11-8(9)10/h1-2H2
InChIKeyOYLGPEWGLMEYFJ-UHFFFAOYSA-N
MW171.07 g/mol
LogP1.66
Rot. Bonds4

About 3,4,4-trifluorobut-3-enyl nitrate

3,4,4-trifluorobut-3-enyl nitrate (PubChem CID 19704280) has the molecular formula C4H4F3NO3 and a molecular weight of 171.07 g/mol. Its IUPAC name is 3,4,4-trifluorobut-3-enyl nitrate.

Molecular Properties

Compound Name3,4,4-trifluorobut-3-enyl nitrate
PubChem CID19704280
Molecular FormulaC4H4F3NO3
Molecular Weight171.07 g/mol
Exact Mass171.01
IUPAC Name3,4,4-trifluorobut-3-enyl nitrate
SMILESO=[N+]([O-])OCCC(F)=C(F)F
InChIInChI=1S/C4H4F3NO3/c5-3(4(6)7)1-2-11-8(9)10/h1-2H2
InChIKeyOYLGPEWGLMEYFJ-UHFFFAOYSA-N
XLogP1.66
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.07
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3,4,4-trifluorobut-3-enyl nitrate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

bis(dibromonickel);bis(2-nitrooxyethyl nitrate)
CID 174625275
bis(2-nitrooxyethyl)azanium nitrate
CID 56844149
(6,6-dimethyl-3-oxoheptyl) nitrate
CID 58782341
2-nitrooxyethyl formate
CID 14616602
8-hydroxyoctyl nitrate
CID 146450783
methoxy-(2-nitrooxyethoxy)-oxoazanium
CID 90990093
2-nitrooxyethylphosphonic acid
CID 174730506
1,1,2-trifluoro-2-nitroethene
CID 86016230
[4-(methylamino)-4-oxobutyl] nitrate
CID 87324405
6-nitrooxyhexanoic acid;hydrochloride
CID 175070596
methane;11-nitrooxyundecanoic acid
CID 173491746
3,3,4,4,5,5,5-heptafluoropentyl nitrate
CID 154190196

Frequently Asked Questions

What is the IUPAC name of 3,4,4-trifluorobut-3-enyl nitrate?
The IUPAC name of 3,4,4-trifluorobut-3-enyl nitrate (CID 19704280) is 3,4,4-trifluorobut-3-enyl nitrate.
What is the SMILES notation for 3,4,4-trifluorobut-3-enyl nitrate?
The canonical SMILES for 3,4,4-trifluorobut-3-enyl nitrate is O=[N+]([O-])OCCC(F)=C(F)F.
What is the InChIKey of 3,4,4-trifluorobut-3-enyl nitrate?
The InChIKey is OYLGPEWGLMEYFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4F3NO3/c5-3(4(6)7)1-2-11-8(9)10/h1-2H2.
What are the key properties of 3,4,4-trifluorobut-3-enyl nitrate?
3,4,4-trifluorobut-3-enyl nitrate has a molecular weight of 171.07 g/mol, XLogP of 1.66, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,4-trifluorobut-3-enyl nitrate is sourced from PubChem (CID 19704280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).