1-(11-acetyl-3,4,5,6-tetrafluoro-11-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)ethanone

C15H12F4O2 — CID 90482676

IUPAC1-(11-acetyl-3,4,5,6-tetrafluoro-11-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)ethanone
SMILESCC(=O)C1(C(C)=O)C2CCC1c1c(F)c(F)c(F)c(F)c12
InChIInChI=1S/C15H12F4O2/c1-5(20)15(6(2)21)7-3-4-8(15)10-9(7)11(16)13(18)14(19)12(10)17/h7-8H,3-4H2,1-2H3
InChIKeyFKMRWILCPVDYRN-UHFFFAOYSA-N
MW300.25 g/mol
LogP3.38
Rot. Bonds2

About 1-(11-acetyl-3,4,5,6-tetrafluoro-11-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)ethanone

1-(11-acetyl-3,4,5,6-tetrafluoro-11-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)ethanone (PubChem CID 90482676) has the molecular formula C15H12F4O2 and a molecular weight of 300.25 g/mol. Its IUPAC name is 1-(11-acetyl-3,4,5,6-tetrafluoro-11-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)ethanone.

Molecular Properties

Compound Name1-(11-acetyl-3,4,5,6-tetrafluoro-11-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)ethanone
PubChem CID90482676
Molecular FormulaC15H12F4O2
Molecular Weight300.25 g/mol
Exact Mass300.08
IUPAC Name1-(11-acetyl-3,4,5,6-tetrafluoro-11-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)ethanone
SMILESCC(=O)C1(C(C)=O)C2CCC1c1c(F)c(F)c(F)c(F)c12
InChIInChI=1S/C15H12F4O2/c1-5(20)15(6(2)21)7-3-4-8(15)10-9(7)11(16)13(18)14(19)12(10)17/h7-8H,3-4H2,1-2H3
InChIKeyFKMRWILCPVDYRN-UHFFFAOYSA-N
XLogP3.38
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.25
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

2-Cyclohexyl-4,5,6,7-tetrafluoroindene-1,3-dione
CID 155810376
4-Ethyl-5-methyl-3-methylidene-2-propan-2-yl-4-(4,5,7-trifluoro-1,3-dimethylidene-6-phosphanylinden-2-yl)cyclohexan-1-one
CID 143563062
2,4-Diethyl-4-(4-fluoro-5,6,7-trimethyl-1,3-dimethylideneinden-2-yl)-3,5-dimethylidenecyclohexan-1-one
CID 143563074
1-(3,4,5,6-Tetrafluoro-15-prop-1-en-2-yl-15-tetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9,11,13-hexaenyl)ethanone
CID 12744019
1-[(1S,8R)-3,4,5,6-tetrafluoro-15-prop-1-en-2-yl-15-tetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9,11,13-hexaenyl]ethanone
CID 12744020
3,4,5,6-Tetrafluorotricyclo[6.2.1.0~2,7~]undeca-2,4,6-trien-11-one
CID 12885698
3,4,5,6-Tetrafluoro-8-methyltricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-one
CID 13184198
3,4,5,6-Tetrafluoro-10,10-dimethyltricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-9-one
CID 21730758
3,4,5,6-Tetrafluorotricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-12-one
CID 23264792
5,6,7,8-tetrafluoro-2,3a,4,8b-tetrahydro-1H-cyclopenta[a]inden-3-one
CID 23264794
5,6,7,8-tetrafluoro-3,3a,4,8b-tetrahydro-2H-cyclopenta[a]inden-1-one
CID 23264800
5,6,7,8-tetrafluoro-3,3a,4,8b-tetrahydro-1H-cyclopenta[a]inden-2-one
CID 23264801

Frequently Asked Questions

What is the IUPAC name of 1-(11-acetyl-3,4,5,6-tetrafluoro-11-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)ethanone?
The IUPAC name of 1-(11-acetyl-3,4,5,6-tetrafluoro-11-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)ethanone (CID 90482676) is 1-(11-acetyl-3,4,5,6-tetrafluoro-11-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)ethanone.
What is the SMILES notation for 1-(11-acetyl-3,4,5,6-tetrafluoro-11-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)ethanone?
The canonical SMILES for 1-(11-acetyl-3,4,5,6-tetrafluoro-11-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)ethanone is CC(=O)C1(C(C)=O)C2CCC1c1c(F)c(F)c(F)c(F)c12.
What is the InChIKey of 1-(11-acetyl-3,4,5,6-tetrafluoro-11-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)ethanone?
The InChIKey is FKMRWILCPVDYRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F4O2/c1-5(20)15(6(2)21)7-3-4-8(15)10-9(7)11(16)13(18)14(19)12(10)17/h7-8H,3-4H2,1-2H3.
What are the key properties of 1-(11-acetyl-3,4,5,6-tetrafluoro-11-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)ethanone?
1-(11-acetyl-3,4,5,6-tetrafluoro-11-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)ethanone has a molecular weight of 300.25 g/mol, XLogP of 3.38, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(11-acetyl-3,4,5,6-tetrafluoro-11-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)ethanone is sourced from PubChem (CID 90482676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).