4,4,4-trifluoro-1-(furan-2-yl)-3-iminobutan-1-one

C8H6F3NO2 — CID 170314111

IUPAC4,4,4-trifluoro-1-(furan-2-yl)-3-iminobutan-1-one
SMILES[H]/N=C(/CC(=O)c1ccco1)C(F)(F)F
InChIInChI=1S/C8H6F3NO2/c9-8(10,11)7(12)4-5(13)6-2-1-3-14-6/h1-3,12H,4H2/b12-7-
InChIKeyXANSERWPEXJSAG-GHXNOFRVSA-N
MW205.14 g/mol
LogP2.43
Rot. Bonds3

About 4,4,4-trifluoro-1-(furan-2-yl)-3-iminobutan-1-one

4,4,4-trifluoro-1-(furan-2-yl)-3-iminobutan-1-one (PubChem CID 170314111) has the molecular formula C8H6F3NO2 and a molecular weight of 205.14 g/mol. Its IUPAC name is 4,4,4-trifluoro-1-(furan-2-yl)-3-iminobutan-1-one.

Molecular Properties

Compound Name4,4,4-trifluoro-1-(furan-2-yl)-3-iminobutan-1-one
PubChem CID170314111
Molecular FormulaC8H6F3NO2
Molecular Weight205.14 g/mol
Exact Mass205.04
IUPAC Name4,4,4-trifluoro-1-(furan-2-yl)-3-iminobutan-1-one
SMILES[H]/N=C(/CC(=O)c1ccco1)C(F)(F)F
InChIInChI=1S/C8H6F3NO2/c9-8(10,11)7(12)4-5(13)6-2-1-3-14-6/h1-3,12H,4H2/b12-7-
InChIKeyXANSERWPEXJSAG-GHXNOFRVSA-N
XLogP2.43
TPSA54.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.14
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-fluoro-1-(furan-2-yl)-4-methylpentane-1,3-dione
CID 90929550
4,4-difluoro-1-(furan-2-yl)pentane-1,3-dione
CID 102033516
furan-2-carboximidamide;2,2,2-trifluoroacetic acid
CID 157143973
4,4,5,5,6,6,6-heptafluoro-1-(furan-2-yl)hexane-1,3-dione;nickel
CID 54608465
ethane;1-(furan-2-yl)butane-1,3-dione
CID 145463409
calcium;1-(furan-2-yl)butane-1,3-dione;hydride
CID 173386868
2-fluoro-1-(furan-2-yl)-2-methylpropan-1-one
CID 130561931
(2,2,2-trifluoroacetyl) furan-2-carboxylate
CID 91700684
1-(furan-2-yl)-4-methylpentane-1,3-dione
CID 62875308
(furan-2-carbonylamino) 2,2,2-trifluoroacetate
CID 141040971
2-(furan-2-yl)-2-iminoacetic acid
CID 141219188
1-cyclopropyl-3-(furan-2-yl)propane-1,3-dione
CID 43138918

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-1-(furan-2-yl)-3-iminobutan-1-one?
The IUPAC name of 4,4,4-trifluoro-1-(furan-2-yl)-3-iminobutan-1-one (CID 170314111) is 4,4,4-trifluoro-1-(furan-2-yl)-3-iminobutan-1-one.
What is the SMILES notation for 4,4,4-trifluoro-1-(furan-2-yl)-3-iminobutan-1-one?
The canonical SMILES for 4,4,4-trifluoro-1-(furan-2-yl)-3-iminobutan-1-one is [H]/N=C(/CC(=O)c1ccco1)C(F)(F)F.
What is the InChIKey of 4,4,4-trifluoro-1-(furan-2-yl)-3-iminobutan-1-one?
The InChIKey is XANSERWPEXJSAG-GHXNOFRVSA-N. The full InChI is InChI=1S/C8H6F3NO2/c9-8(10,11)7(12)4-5(13)6-2-1-3-14-6/h1-3,12H,4H2/b12-7-.
What are the key properties of 4,4,4-trifluoro-1-(furan-2-yl)-3-iminobutan-1-one?
4,4,4-trifluoro-1-(furan-2-yl)-3-iminobutan-1-one has a molecular weight of 205.14 g/mol, XLogP of 2.43, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-1-(furan-2-yl)-3-iminobutan-1-one is sourced from PubChem (CID 170314111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).