1,1,1-trifluoropent-4-en-2-ylazanium chloride

C5H9ClF3N — CID 11217546

IUPAC1,1,1-trifluoropent-4-en-2-ylazanium chloride
SMILESC=CCC([NH3+])C(F)(F)F.[Cl-]
InChIInChI=1S/C5H8F3N.ClH/c1-2-3-4(9)5(6,7)8;/h2,4H,1,3,9H2;1H
InChIKeyNTXOWAXRHYWWNJ-UHFFFAOYSA-N
MW175.58 g/mol
LogP-2.26
Rot. Bonds2

About 1,1,1-trifluoropent-4-en-2-ylazanium chloride

1,1,1-trifluoropent-4-en-2-ylazanium chloride (PubChem CID 11217546) has the molecular formula C5H9ClF3N and a molecular weight of 175.58 g/mol. Its IUPAC name is 1,1,1-trifluoropent-4-en-2-ylazanium chloride.

Molecular Properties

Compound Name1,1,1-trifluoropent-4-en-2-ylazanium chloride
PubChem CID11217546
Molecular FormulaC5H9ClF3N
Molecular Weight175.58 g/mol
Exact Mass175.04
IUPAC Name1,1,1-trifluoropent-4-en-2-ylazanium chloride
SMILESC=CCC([NH3+])C(F)(F)F.[Cl-]
InChIInChI=1S/C5H8F3N.ClH/c1-2-3-4(9)5(6,7)8;/h2,4H,1,3,9H2;1H
InChIKeyNTXOWAXRHYWWNJ-UHFFFAOYSA-N
XLogP-2.26
TPSA27.64 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.58
LogP ≤ 5-2.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoropent-4-en-2-ylazanium chloride?
The IUPAC name of 1,1,1-trifluoropent-4-en-2-ylazanium chloride (CID 11217546) is 1,1,1-trifluoropent-4-en-2-ylazanium chloride.
What is the SMILES notation for 1,1,1-trifluoropent-4-en-2-ylazanium chloride?
The canonical SMILES for 1,1,1-trifluoropent-4-en-2-ylazanium chloride is C=CCC([NH3+])C(F)(F)F.[Cl-].
What is the InChIKey of 1,1,1-trifluoropent-4-en-2-ylazanium chloride?
The InChIKey is NTXOWAXRHYWWNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8F3N.ClH/c1-2-3-4(9)5(6,7)8;/h2,4H,1,3,9H2;1H.
What are the key properties of 1,1,1-trifluoropent-4-en-2-ylazanium chloride?
1,1,1-trifluoropent-4-en-2-ylazanium chloride has a molecular weight of 175.58 g/mol, XLogP of -2.26, 2 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoropent-4-en-2-ylazanium chloride is sourced from PubChem (CID 11217546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).