4,4,4-trifluoro-1-pyridin-3-ylbutane-1,3-dione;hydrochloride

C9H7ClF3NO2 — CID 163330137

IUPAC4,4,4-trifluoro-1-pyridin-3-ylbutane-1,3-dione;hydrochloride
SMILESCl.O=C(CC(=O)C(F)(F)F)c1cccnc1
InChIInChI=1S/C9H6F3NO2.ClH/c10-9(11,12)8(15)4-7(14)6-2-1-3-13-5-6;/h1-3,5H,4H2;1H
InChIKeyGVWWWDUBNSZJDN-UHFFFAOYSA-N
MW253.61 g/mol
LogP2.21
Rot. Bonds3

About 4,4,4-trifluoro-1-pyridin-3-ylbutane-1,3-dione;hydrochloride

4,4,4-trifluoro-1-pyridin-3-ylbutane-1,3-dione;hydrochloride (PubChem CID 163330137) has the molecular formula C9H7ClF3NO2 and a molecular weight of 253.61 g/mol. Its IUPAC name is 4,4,4-trifluoro-1-pyridin-3-ylbutane-1,3-dione;hydrochloride.

Molecular Properties

Compound Name4,4,4-trifluoro-1-pyridin-3-ylbutane-1,3-dione;hydrochloride
PubChem CID163330137
Molecular FormulaC9H7ClF3NO2
Molecular Weight253.61 g/mol
Exact Mass253.01
IUPAC Name4,4,4-trifluoro-1-pyridin-3-ylbutane-1,3-dione;hydrochloride
SMILESCl.O=C(CC(=O)C(F)(F)F)c1cccnc1
InChIInChI=1S/C9H6F3NO2.ClH/c10-9(11,12)8(15)4-7(14)6-2-1-3-13-5-6;/h1-3,5H,4H2;1H
InChIKeyGVWWWDUBNSZJDN-UHFFFAOYSA-N
XLogP2.21
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.61
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-oxo-3-pyridin-3-ylpropanoyl chloride
CID 23438608
europium;tetrakis(4,4,4-trifluoro-1-phenylbutane-1,3-dione)
CID 159123856
4-oxo-4-pyridin-3-yl-N-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]butanamide
CID 110622852
3-oxo-3-pyridin-3-ylpropanehydrazide
CID 150015439
1-[6-(3-oxo-3-pyridin-3-ylpropanoyl)-2-pyridinyl]-3-pyridin-3-ylpropane-1,3-dione
CID 123224159
1,1,1-trifluoro-4-pyridin-3-ylbutan-2-one
CID 129453005
7,7-dimethyl-1-pyridin-3-yloctane-1,6-dione
CID 157216244
tert-butyl 3-oxo-3-pyridin-3-ylpropanoate
CID 22925074
methyl 4-oxo-4-pyridin-3-ylbutanoate
CID 15913004
1-pyridin-3-ylpentan-1-one
CID 12648543
1,3-diphenyl-5-pyridin-3-ylpent-2-ene-1,5-dione
CID 4267792
pyridine-3-carbohydrazide;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate
CID 161305630

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-1-pyridin-3-ylbutane-1,3-dione;hydrochloride?
The IUPAC name of 4,4,4-trifluoro-1-pyridin-3-ylbutane-1,3-dione;hydrochloride (CID 163330137) is 4,4,4-trifluoro-1-pyridin-3-ylbutane-1,3-dione;hydrochloride.
What is the SMILES notation for 4,4,4-trifluoro-1-pyridin-3-ylbutane-1,3-dione;hydrochloride?
The canonical SMILES for 4,4,4-trifluoro-1-pyridin-3-ylbutane-1,3-dione;hydrochloride is Cl.O=C(CC(=O)C(F)(F)F)c1cccnc1.
What is the InChIKey of 4,4,4-trifluoro-1-pyridin-3-ylbutane-1,3-dione;hydrochloride?
The InChIKey is GVWWWDUBNSZJDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F3NO2.ClH/c10-9(11,12)8(15)4-7(14)6-2-1-3-13-5-6;/h1-3,5H,4H2;1H.
What are the key properties of 4,4,4-trifluoro-1-pyridin-3-ylbutane-1,3-dione;hydrochloride?
4,4,4-trifluoro-1-pyridin-3-ylbutane-1,3-dione;hydrochloride has a molecular weight of 253.61 g/mol, XLogP of 2.21, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-1-pyridin-3-ylbutane-1,3-dione;hydrochloride is sourced from PubChem (CID 163330137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).