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

C20H14F4O — CID 12744020

IUPAC1-[(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
SMILESC=C(C)C1(C(C)=O)[C@@H]2c3ccccc3[C@H]1c1c(F)c(F)c(F)c(F)c12
InChIInChI=1S/C20H14F4O/c1-8(2)20(9(3)25)14-10-6-4-5-7-11(10)15(20)13-12(14)16(21)18(23)19(24)17(13)22/h4-7,14-15H,1H2,2-3H3/t14-,15+,20?
InChIKeyXNBVBCXWXMOINW-DBIVSCPCSA-N
MW346.32 g/mol
LogP4.99
Rot. Bonds2

About 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

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 (PubChem CID 12744020) has the molecular formula C20H14F4O and a molecular weight of 346.32 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID12744020
Molecular FormulaC20H14F4O
Molecular Weight346.32 g/mol
Exact Mass346.10
IUPAC Name1-[(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
SMILESC=C(C)C1(C(C)=O)[C@@H]2c3ccccc3[C@H]1c1c(F)c(F)c(F)c(F)c12
InChIInChI=1S/C20H14F4O/c1-8(2)20(9(3)25)14-10-6-4-5-7-11(10)15(20)13-12(14)16(21)18(23)19(24)17(13)22/h4-7,14-15H,1H2,2-3H3/t14-,15+,20?
InChIKeyXNBVBCXWXMOINW-DBIVSCPCSA-N
XLogP4.99
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.32
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C(C)C1(C(C)=O)[C@@H]2c3ccccc3[C@H]1c1c(F)c(F)c(F)c(F)c12.
What is the InChIKey of 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?
The InChIKey is XNBVBCXWXMOINW-DBIVSCPCSA-N. The full InChI is InChI=1S/C20H14F4O/c1-8(2)20(9(3)25)14-10-6-4-5-7-11(10)15(20)13-12(14)16(21)18(23)19(24)17(13)22/h4-7,14-15H,1H2,2-3H3/t14-,15+,20?.
What are the key properties of 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?
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 has a molecular weight of 346.32 g/mol, XLogP of 4.99, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 12744020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).