6-[2-(2-fluoro-4-pentylphenyl)ethyl]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile

C24H28FN — CID 139849016

IUPAC6-[2-(2-fluoro-4-pentylphenyl)ethyl]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
SMILESCCCCCc1ccc(CCC2CCc3cc(C#N)ccc3C2)c(F)c1
InChIInChI=1S/C24H28FN/c1-2-3-4-5-18-6-10-21(24(25)16-18)11-7-19-8-12-23-15-20(17-26)9-13-22(23)14-19/h6,9-10,13,15-16,19H,2-5,7-8,11-12,14H2,1H3
InChIKeyWAWMZQVMUFJXDP-UHFFFAOYSA-N
MW349.49 g/mol
LogP6.17
Rot. Bonds7

About 6-[2-(2-fluoro-4-pentylphenyl)ethyl]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile

6-[2-(2-fluoro-4-pentylphenyl)ethyl]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile (PubChem CID 139849016) has the molecular formula C24H28FN and a molecular weight of 349.49 g/mol. Its IUPAC name is 6-[2-(2-fluoro-4-pentylphenyl)ethyl]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile.

Molecular Properties

Compound Name6-[2-(2-fluoro-4-pentylphenyl)ethyl]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
PubChem CID139849016
Molecular FormulaC24H28FN
Molecular Weight349.49 g/mol
Exact Mass349.22
IUPAC Name6-[2-(2-fluoro-4-pentylphenyl)ethyl]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
SMILESCCCCCc1ccc(CCC2CCc3cc(C#N)ccc3C2)c(F)c1
InChIInChI=1S/C24H28FN/c1-2-3-4-5-18-6-10-21(24(25)16-18)11-7-19-8-12-23-15-20(17-26)9-13-22(23)14-19/h6,9-10,13,15-16,19H,2-5,7-8,11-12,14H2,1H3
InChIKeyWAWMZQVMUFJXDP-UHFFFAOYSA-N
XLogP6.17
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.49
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

6-[2-(4-butyl-2,6-difluorophenyl)ethyl]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
CID 139848702
2-[2-(4-butyl-2-fluorophenyl)ethyl]-7-fluoro-1,2,3,4-tetrahydronaphthalene
CID 139849003
6-(2,6-difluoro-4-hexylphenyl)-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
CID 139848041
2-[2-(4-ethyl-2-fluorophenyl)ethyl]-6-(trifluoromethoxy)-1,2,3,4-tetrahydronaphthalene
CID 139848502
4-[2-(4-butylcyclohexyl)ethyl]-3-fluorobenzonitrile;4-[2-(4-ethylcyclohexyl)ethyl]-3-fluorobenzonitrile;3-fluoro-4-[2-(4-pentylcyclohexyl)ethyl]benzonitrile;3-fluoro-4-[2-(4-propylcyclohexyl)ethyl]benzonitrile
CID 173399906
6-[2-(2,6-difluoro-4-hexylphenyl)ethyl]-1-fluoro-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
CID 139848684
1-fluoro-6-[2-(4-heptylphenyl)ethyl]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
CID 139849708
2-heptyl-6-(4-hexylphenyl)-1,2,3,4-tetrahydronaphthalene
CID 20500542
4-(6-propyl-5,6,7,8-tetrahydronaphthalen-2-yl)benzonitrile
CID 20500208
6-[2-(2,6-difluoro-4-pentylphenyl)ethyl]-1,3-difluoro-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
CID 139848507
6-[4-(4-butylcyclohexyl)-2,6-difluorophenyl]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
CID 139848488
5,6-difluoro-2-[2-(4-heptylphenyl)ethyl]-1,2,3,4-tetrahydronaphthalene
CID 139849152

Frequently Asked Questions

What is the IUPAC name of 6-[2-(2-fluoro-4-pentylphenyl)ethyl]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile?
The IUPAC name of 6-[2-(2-fluoro-4-pentylphenyl)ethyl]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile (CID 139849016) is 6-[2-(2-fluoro-4-pentylphenyl)ethyl]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile.
What is the SMILES notation for 6-[2-(2-fluoro-4-pentylphenyl)ethyl]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile?
The canonical SMILES for 6-[2-(2-fluoro-4-pentylphenyl)ethyl]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile is CCCCCc1ccc(CCC2CCc3cc(C#N)ccc3C2)c(F)c1.
What is the InChIKey of 6-[2-(2-fluoro-4-pentylphenyl)ethyl]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile?
The InChIKey is WAWMZQVMUFJXDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FN/c1-2-3-4-5-18-6-10-21(24(25)16-18)11-7-19-8-12-23-15-20(17-26)9-13-22(23)14-19/h6,9-10,13,15-16,19H,2-5,7-8,11-12,14H2,1H3.
What are the key properties of 6-[2-(2-fluoro-4-pentylphenyl)ethyl]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile?
6-[2-(2-fluoro-4-pentylphenyl)ethyl]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile has a molecular weight of 349.49 g/mol, XLogP of 6.17, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(2-fluoro-4-pentylphenyl)ethyl]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile is sourced from PubChem (CID 139849016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).