4-cyclohexa-1,3-dien-5-yn-1-yltricyclo[5.2.1.02,6]deca-4,8-dien-3-one;fluoromethane

C17H15FO — CID 166475494

IUPAC4-cyclohexa-1,3-dien-5-yn-1-yltricyclo[5.2.1.02,6]deca-4,8-dien-3-one;fluoromethane
SMILESCF.O=C1C(c2c#cccc2)=CC2C3C=CC(C3)C12
InChIInChI=1S/C16H12O.CH3F/c17-16-14(10-4-2-1-3-5-10)9-13-11-6-7-12(8-11)15(13)16;1-2/h1-2,4,6-7,9,11-13,15H,8H2;1H3
InChIKeyUMDOAMKIOAPAIH-UHFFFAOYSA-N
MW254.30 g/mol
LogP3.28
Rot. Bonds1

About 4-cyclohexa-1,3-dien-5-yn-1-yltricyclo[5.2.1.02,6]deca-4,8-dien-3-one;fluoromethane

4-cyclohexa-1,3-dien-5-yn-1-yltricyclo[5.2.1.02,6]deca-4,8-dien-3-one;fluoromethane (PubChem CID 166475494) has the molecular formula C17H15FO and a molecular weight of 254.30 g/mol. Its IUPAC name is 4-cyclohexa-1,3-dien-5-yn-1-yltricyclo[5.2.1.02,6]deca-4,8-dien-3-one;fluoromethane.

Molecular Properties

Compound Name4-cyclohexa-1,3-dien-5-yn-1-yltricyclo[5.2.1.02,6]deca-4,8-dien-3-one;fluoromethane
PubChem CID166475494
Molecular FormulaC17H15FO
Molecular Weight254.30 g/mol
Exact Mass254.11
IUPAC Name4-cyclohexa-1,3-dien-5-yn-1-yltricyclo[5.2.1.02,6]deca-4,8-dien-3-one;fluoromethane
SMILESCF.O=C1C(c2c#cccc2)=CC2C3C=CC(C3)C12
InChIInChI=1S/C16H12O.CH3F/c17-16-14(10-4-2-1-3-5-10)9-13-11-6-7-12(8-11)15(13)16;1-2/h1-2,4,6-7,9,11-13,15H,8H2;1H3
InChIKeyUMDOAMKIOAPAIH-UHFFFAOYSA-N
XLogP3.28
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.30
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-(1-methyl-1λ5-ioda-3-oxacyclobuta-1,4-dien-2-yl)tricyclo[5.2.1.02,6]deca-4,8-dien-3-one
CID 166475440
ethane;4-(5-methylcyclopenta-1,3-dien-1-yl)tricyclo[5.2.1.02,6]deca-4,8-dien-3-one
CID 166475499
4-iodotricyclo[5.2.1.02,6]deca-4,8-dien-3-one
CID 166475454
4-(trimethyl-λ4-sulfanyl)tricyclo[5.2.1.02,6]deca-4,8-dien-3-one
CID 142809060
(2S,6R)-4-(trimethyl-λ4-sulfanyl)tricyclo[5.2.1.02,6]deca-4,8-dien-3-one
CID 142809064
4-[2-(5-oxo-4-tricyclo[5.2.1.02,6]deca-3,8-dienyl)ethyl]tricyclo[5.2.1.02,6]deca-4,8-dien-3-one
CID 144879679
(1R,2S,6S,7S)-4-(hydroxymethyl)tricyclo[5.2.1.02,6]deca-4,8-dien-3-one
CID 10965057
(1S,2R,6R,7R)-4-(hydroxymethyl)tricyclo[5.2.1.02,6]deca-4,8-dien-3-one
CID 11332791
4-[2-(9-oxo-8-tricyclo[4.3.0.02,5]nona-3,7-dienyl)ethyl]tricyclo[5.2.1.02,6]deca-4,8-dien-3-one
CID 163616256
(1S,2S,6S,7R)-4-[(1S,2R)-2-phenylcyclohexyl]oxytricyclo[5.2.1.02,6]deca-4,8-dien-3-one
CID 11001746
N-benzyl-2,2-difluoro-2-[(1S,2R,6R,7R)-5-oxo-4-tricyclo[5.2.1.02,6]deca-3,8-dienyl]acetamide
CID 102263614
(1S,2R,11S,12R)-tetracyclo[10.2.1.02,11.04,9]pentadeca-4,6,8,13-tetraene-3,10-dione
CID 139055633

Frequently Asked Questions

What is the IUPAC name of 4-cyclohexa-1,3-dien-5-yn-1-yltricyclo[5.2.1.02,6]deca-4,8-dien-3-one;fluoromethane?
The IUPAC name of 4-cyclohexa-1,3-dien-5-yn-1-yltricyclo[5.2.1.02,6]deca-4,8-dien-3-one;fluoromethane (CID 166475494) is 4-cyclohexa-1,3-dien-5-yn-1-yltricyclo[5.2.1.02,6]deca-4,8-dien-3-one;fluoromethane.
What is the SMILES notation for 4-cyclohexa-1,3-dien-5-yn-1-yltricyclo[5.2.1.02,6]deca-4,8-dien-3-one;fluoromethane?
The canonical SMILES for 4-cyclohexa-1,3-dien-5-yn-1-yltricyclo[5.2.1.02,6]deca-4,8-dien-3-one;fluoromethane is CF.O=C1C(c2c#cccc2)=CC2C3C=CC(C3)C12.
What is the InChIKey of 4-cyclohexa-1,3-dien-5-yn-1-yltricyclo[5.2.1.02,6]deca-4,8-dien-3-one;fluoromethane?
The InChIKey is UMDOAMKIOAPAIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12O.CH3F/c17-16-14(10-4-2-1-3-5-10)9-13-11-6-7-12(8-11)15(13)16;1-2/h1-2,4,6-7,9,11-13,15H,8H2;1H3.
What are the key properties of 4-cyclohexa-1,3-dien-5-yn-1-yltricyclo[5.2.1.02,6]deca-4,8-dien-3-one;fluoromethane?
4-cyclohexa-1,3-dien-5-yn-1-yltricyclo[5.2.1.02,6]deca-4,8-dien-3-one;fluoromethane has a molecular weight of 254.30 g/mol, XLogP of 3.28, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclohexa-1,3-dien-5-yn-1-yltricyclo[5.2.1.02,6]deca-4,8-dien-3-one;fluoromethane is sourced from PubChem (CID 166475494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).