6-(4-but-3-enylphenyl)-1-fluoronaphthalene-2-carbonitrile

C21H16FN — CID 139817636

IUPAC6-(4-but-3-enylphenyl)-1-fluoronaphthalene-2-carbonitrile
SMILESC=CCCc1ccc(-c2ccc3c(F)c(C#N)ccc3c2)cc1
InChIInChI=1S/C21H16FN/c1-2-3-4-15-5-7-16(8-6-15)17-11-12-20-18(13-17)9-10-19(14-23)21(20)22/h2,5-13H,1,3-4H2
InChIKeyQNZCEADSSHXDAP-UHFFFAOYSA-N
MW301.36 g/mol
LogP5.64
Rot. Bonds4

About 6-(4-but-3-enylphenyl)-1-fluoronaphthalene-2-carbonitrile

6-(4-but-3-enylphenyl)-1-fluoronaphthalene-2-carbonitrile (PubChem CID 139817636) has the molecular formula C21H16FN and a molecular weight of 301.36 g/mol. Its IUPAC name is 6-(4-but-3-enylphenyl)-1-fluoronaphthalene-2-carbonitrile.

Molecular Properties

Compound Name6-(4-but-3-enylphenyl)-1-fluoronaphthalene-2-carbonitrile
PubChem CID139817636
Molecular FormulaC21H16FN
Molecular Weight301.36 g/mol
Exact Mass301.13
IUPAC Name6-(4-but-3-enylphenyl)-1-fluoronaphthalene-2-carbonitrile
SMILESC=CCCc1ccc(-c2ccc3c(F)c(C#N)ccc3c2)cc1
InChIInChI=1S/C21H16FN/c1-2-3-4-15-5-7-16(8-6-15)17-11-12-20-18(13-17)9-10-19(14-23)21(20)22/h2,5-13H,1,3-4H2
InChIKeyQNZCEADSSHXDAP-UHFFFAOYSA-N
XLogP5.64
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500301.36
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-[2-[6-(4-but-3-enylphenyl)-1-fluoronaphthalen-2-yl]ethyl]-2-fluorobenzonitrile
CID 139872494
4-[2-[6-[2-(4-but-3-enylphenyl)ethyl]-1-fluoronaphthalen-2-yl]ethynyl]-2-fluorobenzonitrile
CID 139850973
6-(4-but-3-enylphenyl)-2-[2-(4-butylphenyl)ethynyl]-1-fluoronaphthalene
CID 139876405
6-(4-but-3-enylphenyl)-1-fluoro-2-(trifluoromethyl)naphthalene
CID 139855517
6-(4-but-3-enylphenyl)-1-fluoro-2-[2-(4-heptylphenyl)ethynyl]naphthalene
CID 139877097
2-[2-(4-but-3-enylphenyl)ethynyl]-1-fluoro-6-(4-heptylphenyl)naphthalene
CID 139876511
2-[2-[4-(4-but-3-enylphenyl)phenyl]ethynyl]-1-fluoro-6-propylnaphthalene
CID 139877478
6-(4-but-3-enylphenyl)-1-fluoro-2-[2-[4-(2,2,2-trifluoroethoxy)phenyl]ethynyl]naphthalene
CID 139850829
2-[2-(4-but-3-enylphenyl)ethynyl]-1-fluoro-6-[2-(4-propylphenyl)ethynyl]naphthalene
CID 139876095
2-[2-[4-[2-(4-but-3-enylphenyl)ethynyl]phenyl]ethynyl]-1-fluoro-6-propylnaphthalene
CID 139876195
6-but-3-enyl-2-[2-[4-[2-(4-ethylphenyl)ethyl]phenyl]ethynyl]-1-fluoronaphthalene
CID 139876866
4-[2-[6-(4-but-3-enyl-2-fluorophenyl)-1-fluoronaphthalen-2-yl]ethyl]benzonitrile
CID 139873321

Frequently Asked Questions

What is the IUPAC name of 6-(4-but-3-enylphenyl)-1-fluoronaphthalene-2-carbonitrile?
The IUPAC name of 6-(4-but-3-enylphenyl)-1-fluoronaphthalene-2-carbonitrile (CID 139817636) is 6-(4-but-3-enylphenyl)-1-fluoronaphthalene-2-carbonitrile.
What is the SMILES notation for 6-(4-but-3-enylphenyl)-1-fluoronaphthalene-2-carbonitrile?
The canonical SMILES for 6-(4-but-3-enylphenyl)-1-fluoronaphthalene-2-carbonitrile is C=CCCc1ccc(-c2ccc3c(F)c(C#N)ccc3c2)cc1.
What is the InChIKey of 6-(4-but-3-enylphenyl)-1-fluoronaphthalene-2-carbonitrile?
The InChIKey is QNZCEADSSHXDAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16FN/c1-2-3-4-15-5-7-16(8-6-15)17-11-12-20-18(13-17)9-10-19(14-23)21(20)22/h2,5-13H,1,3-4H2.
What are the key properties of 6-(4-but-3-enylphenyl)-1-fluoronaphthalene-2-carbonitrile?
6-(4-but-3-enylphenyl)-1-fluoronaphthalene-2-carbonitrile has a molecular weight of 301.36 g/mol, XLogP of 5.64, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-but-3-enylphenyl)-1-fluoronaphthalene-2-carbonitrile is sourced from PubChem (CID 139817636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).