1-(6,13-difluoro-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl)propan-1-one

C18H16F2O — CID 83985409

IUPAC1-(6,13-difluoro-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl)propan-1-one
SMILESCCC(=O)C1c2ccc(F)cc2CCc2cc(F)ccc21
InChIInChI=1S/C18H16F2O/c1-2-17(21)18-15-7-5-13(19)9-11(15)3-4-12-10-14(20)6-8-16(12)18/h5-10,18H,2-4H2,1H3
InChIKeyREPBLBORNRWNTF-UHFFFAOYSA-N
MW286.32 g/mol
LogP4.17
Rot. Bonds2

About 1-(6,13-difluoro-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl)propan-1-one

1-(6,13-difluoro-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl)propan-1-one (PubChem CID 83985409) has the molecular formula C18H16F2O and a molecular weight of 286.32 g/mol. Its IUPAC name is 1-(6,13-difluoro-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl)propan-1-one.

Molecular Properties

Compound Name1-(6,13-difluoro-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl)propan-1-one
PubChem CID83985409
Molecular FormulaC18H16F2O
Molecular Weight286.32 g/mol
Exact Mass286.12
IUPAC Name1-(6,13-difluoro-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl)propan-1-one
SMILESCCC(=O)C1c2ccc(F)cc2CCc2cc(F)ccc21
InChIInChI=1S/C18H16F2O/c1-2-17(21)18-15-7-5-13(19)9-11(15)3-4-12-10-14(20)6-8-16(12)18/h5-10,18H,2-4H2,1H3
InChIKeyREPBLBORNRWNTF-UHFFFAOYSA-N
XLogP4.17
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.32
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-(6,13-difluoro-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl)propan-1-one?
The IUPAC name of 1-(6,13-difluoro-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl)propan-1-one (CID 83985409) is 1-(6,13-difluoro-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl)propan-1-one.
What is the SMILES notation for 1-(6,13-difluoro-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl)propan-1-one?
The canonical SMILES for 1-(6,13-difluoro-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl)propan-1-one is CCC(=O)C1c2ccc(F)cc2CCc2cc(F)ccc21.
What is the InChIKey of 1-(6,13-difluoro-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl)propan-1-one?
The InChIKey is REPBLBORNRWNTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F2O/c1-2-17(21)18-15-7-5-13(19)9-11(15)3-4-12-10-14(20)6-8-16(12)18/h5-10,18H,2-4H2,1H3.
What are the key properties of 1-(6,13-difluoro-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl)propan-1-one?
1-(6,13-difluoro-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl)propan-1-one has a molecular weight of 286.32 g/mol, XLogP of 4.17, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6,13-difluoro-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl)propan-1-one is sourced from PubChem (CID 83985409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).