4-(6-but-3-enyl-1,2,3,4,5,6,7,8-octahydronaphthalen-2-yl)-2-fluorobenzonitrile

C21H24FN — CID 58839635

IUPAC4-(6-but-3-enyl-1,2,3,4,5,6,7,8-octahydronaphthalen-2-yl)-2-fluorobenzonitrile
SMILESC=CCCC1CCC2=C(CCC(c3ccc(C#N)c(F)c3)C2)C1
InChIInChI=1S/C21H24FN/c1-2-3-4-15-5-6-17-12-18(8-7-16(17)11-15)19-9-10-20(14-23)21(22)13-19/h2,9-10,13,15,18H,1,3-8,11-12H2
InChIKeyBMYBFGGBUMFAOT-UHFFFAOYSA-N
MW309.43 g/mol
LogP6.03
Rot. Bonds4

About 4-(6-but-3-enyl-1,2,3,4,5,6,7,8-octahydronaphthalen-2-yl)-2-fluorobenzonitrile

4-(6-but-3-enyl-1,2,3,4,5,6,7,8-octahydronaphthalen-2-yl)-2-fluorobenzonitrile (PubChem CID 58839635) has the molecular formula C21H24FN and a molecular weight of 309.43 g/mol. Its IUPAC name is 4-(6-but-3-enyl-1,2,3,4,5,6,7,8-octahydronaphthalen-2-yl)-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-(6-but-3-enyl-1,2,3,4,5,6,7,8-octahydronaphthalen-2-yl)-2-fluorobenzonitrile
PubChem CID58839635
Molecular FormulaC21H24FN
Molecular Weight309.43 g/mol
Exact Mass309.19
IUPAC Name4-(6-but-3-enyl-1,2,3,4,5,6,7,8-octahydronaphthalen-2-yl)-2-fluorobenzonitrile
SMILESC=CCCC1CCC2=C(CCC(c3ccc(C#N)c(F)c3)C2)C1
InChIInChI=1S/C21H24FN/c1-2-3-4-15-5-6-17-12-18(8-7-16(17)11-15)19-9-10-20(14-23)21(22)13-19/h2,9-10,13,15,18H,1,3-8,11-12H2
InChIKeyBMYBFGGBUMFAOT-UHFFFAOYSA-N
XLogP6.03
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500309.43
LogP ≤ 56.03
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 4-(6-but-3-enyl-1,2,3,4,5,6,7,8-octahydronaphthalen-2-yl)-2-fluorobenzonitrile?
The IUPAC name of 4-(6-but-3-enyl-1,2,3,4,5,6,7,8-octahydronaphthalen-2-yl)-2-fluorobenzonitrile (CID 58839635) is 4-(6-but-3-enyl-1,2,3,4,5,6,7,8-octahydronaphthalen-2-yl)-2-fluorobenzonitrile.
What is the SMILES notation for 4-(6-but-3-enyl-1,2,3,4,5,6,7,8-octahydronaphthalen-2-yl)-2-fluorobenzonitrile?
The canonical SMILES for 4-(6-but-3-enyl-1,2,3,4,5,6,7,8-octahydronaphthalen-2-yl)-2-fluorobenzonitrile is C=CCCC1CCC2=C(CCC(c3ccc(C#N)c(F)c3)C2)C1.
What is the InChIKey of 4-(6-but-3-enyl-1,2,3,4,5,6,7,8-octahydronaphthalen-2-yl)-2-fluorobenzonitrile?
The InChIKey is BMYBFGGBUMFAOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN/c1-2-3-4-15-5-6-17-12-18(8-7-16(17)11-15)19-9-10-20(14-23)21(22)13-19/h2,9-10,13,15,18H,1,3-8,11-12H2.
What are the key properties of 4-(6-but-3-enyl-1,2,3,4,5,6,7,8-octahydronaphthalen-2-yl)-2-fluorobenzonitrile?
4-(6-but-3-enyl-1,2,3,4,5,6,7,8-octahydronaphthalen-2-yl)-2-fluorobenzonitrile has a molecular weight of 309.43 g/mol, XLogP of 6.03, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-but-3-enyl-1,2,3,4,5,6,7,8-octahydronaphthalen-2-yl)-2-fluorobenzonitrile is sourced from PubChem (CID 58839635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).