1-anthracen-1-yl-4,4,4-trifluorobutane-1,3-dione

C18H11F3O2 — CID 87129349

IUPAC1-anthracen-1-yl-4,4,4-trifluorobutane-1,3-dione
SMILESO=C(CC(=O)C(F)(F)F)c1cccc2cc3ccccc3cc12
InChIInChI=1S/C18H11F3O2/c19-18(20,21)17(23)10-16(22)14-7-3-6-13-8-11-4-1-2-5-12(11)9-15(13)14/h1-9H,10H2
InChIKeySBFOPPVADKDAOP-UHFFFAOYSA-N
MW316.28 g/mol
LogP4.70
Rot. Bonds3

About 1-anthracen-1-yl-4,4,4-trifluorobutane-1,3-dione

1-anthracen-1-yl-4,4,4-trifluorobutane-1,3-dione (PubChem CID 87129349) has the molecular formula C18H11F3O2 and a molecular weight of 316.28 g/mol. Its IUPAC name is 1-anthracen-1-yl-4,4,4-trifluorobutane-1,3-dione.

Molecular Properties

Compound Name1-anthracen-1-yl-4,4,4-trifluorobutane-1,3-dione
PubChem CID87129349
Molecular FormulaC18H11F3O2
Molecular Weight316.28 g/mol
Exact Mass316.07
IUPAC Name1-anthracen-1-yl-4,4,4-trifluorobutane-1,3-dione
SMILESO=C(CC(=O)C(F)(F)F)c1cccc2cc3ccccc3cc12
InChIInChI=1S/C18H11F3O2/c19-18(20,21)17(23)10-16(22)14-7-3-6-13-8-11-4-1-2-5-12(11)9-15(13)14/h1-9H,10H2
InChIKeySBFOPPVADKDAOP-UHFFFAOYSA-N
XLogP4.70
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.28
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

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CID 177083342
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tert-butyl cyclohepta[f]indene-5-carboxylate
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3-naphthalen-1-yl-3-oxopropanoate
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1-anthracen-2-yl-2-bromoethanol;1-anthracen-1-yl-2-bromoethanone
CID 158902351
2-[2-[[2-[2-[2-(anthracene-1-carbonyloxy)ethoxy]ethylamino]-2-oxoacetyl]amino]ethoxy]ethyl anthracene-1-carboxylate
CID 150652492
3-hydroxy-1-naphthalen-1-ylpropan-1-one
CID 19872190
1-naphthalen-1-yl-3-phenoxypropan-1-one
CID 62717239
6-(butylamino)-1-[8-[6-(butylamino)hexanoyl]anthracen-1-yl]hexan-1-one
CID 54363686
(Z)-2-anthracen-1-ylbut-2-enedioic acid;ethane-1,2-diol
CID 174360999

Frequently Asked Questions

What is the IUPAC name of 1-anthracen-1-yl-4,4,4-trifluorobutane-1,3-dione?
The IUPAC name of 1-anthracen-1-yl-4,4,4-trifluorobutane-1,3-dione (CID 87129349) is 1-anthracen-1-yl-4,4,4-trifluorobutane-1,3-dione.
What is the SMILES notation for 1-anthracen-1-yl-4,4,4-trifluorobutane-1,3-dione?
The canonical SMILES for 1-anthracen-1-yl-4,4,4-trifluorobutane-1,3-dione is O=C(CC(=O)C(F)(F)F)c1cccc2cc3ccccc3cc12.
What is the InChIKey of 1-anthracen-1-yl-4,4,4-trifluorobutane-1,3-dione?
The InChIKey is SBFOPPVADKDAOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11F3O2/c19-18(20,21)17(23)10-16(22)14-7-3-6-13-8-11-4-1-2-5-12(11)9-15(13)14/h1-9H,10H2.
What are the key properties of 1-anthracen-1-yl-4,4,4-trifluorobutane-1,3-dione?
1-anthracen-1-yl-4,4,4-trifluorobutane-1,3-dione has a molecular weight of 316.28 g/mol, XLogP of 4.70, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-anthracen-1-yl-4,4,4-trifluorobutane-1,3-dione is sourced from PubChem (CID 87129349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).