2-(4-fluorophenyl)tricyclo[3.3.1.13,7]dec-1(8)-ene-2-carbonitrile

C17H16FN — CID 154177785

IUPAC2-(4-fluorophenyl)tricyclo[3.3.1.13,7]dec-1(8)-ene-2-carbonitrile
SMILESN#CC1(c2ccc(F)cc2)C2=CC3CC(C2)CC1C3
InChIInChI=1S/C17H16FN/c18-16-3-1-13(2-4-16)17(10-19)14-6-11-5-12(8-14)9-15(17)7-11/h1-4,6,11-12,15H,5,7-9H2
InChIKeyDFXXZWNWHLPTSA-UHFFFAOYSA-N
MW253.32 g/mol
LogP3.96
Rot. Bonds1

About 2-(4-fluorophenyl)tricyclo[3.3.1.13,7]dec-1(8)-ene-2-carbonitrile

2-(4-fluorophenyl)tricyclo[3.3.1.13,7]dec-1(8)-ene-2-carbonitrile (PubChem CID 154177785) has the molecular formula C17H16FN and a molecular weight of 253.32 g/mol. Its IUPAC name is 2-(4-fluorophenyl)tricyclo[3.3.1.13,7]dec-1(8)-ene-2-carbonitrile.

Molecular Properties

Compound Name2-(4-fluorophenyl)tricyclo[3.3.1.13,7]dec-1(8)-ene-2-carbonitrile
PubChem CID154177785
Molecular FormulaC17H16FN
Molecular Weight253.32 g/mol
Exact Mass253.13
IUPAC Name2-(4-fluorophenyl)tricyclo[3.3.1.13,7]dec-1(8)-ene-2-carbonitrile
SMILESN#CC1(c2ccc(F)cc2)C2=CC3CC(C2)CC1C3
InChIInChI=1S/C17H16FN/c18-16-3-1-13(2-4-16)17(10-19)14-6-11-5-12(8-14)9-15(17)7-11/h1-4,6,11-12,15H,5,7-9H2
InChIKeyDFXXZWNWHLPTSA-UHFFFAOYSA-N
XLogP3.96
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.32
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)tricyclo[3.3.1.13,7]dec-1(8)-ene-2-carbonitrile?
The IUPAC name of 2-(4-fluorophenyl)tricyclo[3.3.1.13,7]dec-1(8)-ene-2-carbonitrile (CID 154177785) is 2-(4-fluorophenyl)tricyclo[3.3.1.13,7]dec-1(8)-ene-2-carbonitrile.
What is the SMILES notation for 2-(4-fluorophenyl)tricyclo[3.3.1.13,7]dec-1(8)-ene-2-carbonitrile?
The canonical SMILES for 2-(4-fluorophenyl)tricyclo[3.3.1.13,7]dec-1(8)-ene-2-carbonitrile is N#CC1(c2ccc(F)cc2)C2=CC3CC(C2)CC1C3.
What is the InChIKey of 2-(4-fluorophenyl)tricyclo[3.3.1.13,7]dec-1(8)-ene-2-carbonitrile?
The InChIKey is DFXXZWNWHLPTSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN/c18-16-3-1-13(2-4-16)17(10-19)14-6-11-5-12(8-14)9-15(17)7-11/h1-4,6,11-12,15H,5,7-9H2.
What are the key properties of 2-(4-fluorophenyl)tricyclo[3.3.1.13,7]dec-1(8)-ene-2-carbonitrile?
2-(4-fluorophenyl)tricyclo[3.3.1.13,7]dec-1(8)-ene-2-carbonitrile has a molecular weight of 253.32 g/mol, XLogP of 3.96, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)tricyclo[3.3.1.13,7]dec-1(8)-ene-2-carbonitrile is sourced from PubChem (CID 154177785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).