1-ethynyl-3-fluoropentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaene

C22H13F — CID 101077189

IUPAC1-ethynyl-3-fluoropentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaene
SMILESC#CC12c3ccccc3C(c3ccccc31)c1cccc(F)c12
InChIInChI=1S/C22H13F/c1-2-22-17-11-5-3-8-14(17)20(15-9-4-6-12-18(15)22)16-10-7-13-19(23)21(16)22/h1,3-13,20H
InChIKeyAXCCHRLEQHGLAN-UHFFFAOYSA-N
MW296.34 g/mol
LogP4.60
Rot. Bonds

About 1-ethynyl-3-fluoropentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaene

1-ethynyl-3-fluoropentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaene (PubChem CID 101077189) has the molecular formula C22H13F and a molecular weight of 296.34 g/mol. Its IUPAC name is 1-ethynyl-3-fluoropentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaene.

Molecular Properties

Compound Name1-ethynyl-3-fluoropentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaene
PubChem CID101077189
Molecular FormulaC22H13F
Molecular Weight296.34 g/mol
Exact Mass296.10
IUPAC Name1-ethynyl-3-fluoropentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaene
SMILESC#CC12c3ccccc3C(c3ccccc31)c1cccc(F)c12
InChIInChI=1S/C22H13F/c1-2-22-17-11-5-3-8-14(17)20(15-9-4-6-12-18(15)22)16-10-7-13-19(23)21(16)22/h1,3-13,20H
InChIKeyAXCCHRLEQHGLAN-UHFFFAOYSA-N
XLogP4.60
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.34
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-ethynyl-3-fluoropentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaene?
The IUPAC name of 1-ethynyl-3-fluoropentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaene (CID 101077189) is 1-ethynyl-3-fluoropentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaene.
What is the SMILES notation for 1-ethynyl-3-fluoropentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaene?
The canonical SMILES for 1-ethynyl-3-fluoropentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaene is C#CC12c3ccccc3C(c3ccccc31)c1cccc(F)c12.
What is the InChIKey of 1-ethynyl-3-fluoropentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaene?
The InChIKey is AXCCHRLEQHGLAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13F/c1-2-22-17-11-5-3-8-14(17)20(15-9-4-6-12-18(15)22)16-10-7-13-19(23)21(16)22/h1,3-13,20H.
What are the key properties of 1-ethynyl-3-fluoropentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaene?
1-ethynyl-3-fluoropentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaene has a molecular weight of 296.34 g/mol, XLogP of 4.60, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethynyl-3-fluoropentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaene is sourced from PubChem (CID 101077189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).