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

C26H32FN — CID 139849708

IUPAC1-fluoro-6-[2-(4-heptylphenyl)ethyl]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
SMILESCCCCCCCc1ccc(CCC2CCc3c(ccc(C#N)c3F)C2)cc1
InChIInChI=1S/C26H32FN/c1-2-3-4-5-6-7-20-8-10-21(11-9-20)12-13-22-14-17-25-23(18-22)15-16-24(19-28)26(25)27/h8-11,15-16,22H,2-7,12-14,17-18H2,1H3
InChIKeyPWDRFOJTVOTWKG-UHFFFAOYSA-N
MW377.55 g/mol
LogP6.95
Rot. Bonds9

About 1-fluoro-6-[2-(4-heptylphenyl)ethyl]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile

1-fluoro-6-[2-(4-heptylphenyl)ethyl]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile (PubChem CID 139849708) has the molecular formula C26H32FN and a molecular weight of 377.55 g/mol. Its IUPAC name is 1-fluoro-6-[2-(4-heptylphenyl)ethyl]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile.

Molecular Properties

Compound Name1-fluoro-6-[2-(4-heptylphenyl)ethyl]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
PubChem CID139849708
Molecular FormulaC26H32FN
Molecular Weight377.55 g/mol
Exact Mass377.25
IUPAC Name1-fluoro-6-[2-(4-heptylphenyl)ethyl]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
SMILESCCCCCCCc1ccc(CCC2CCc3c(ccc(C#N)c3F)C2)cc1
InChIInChI=1S/C26H32FN/c1-2-3-4-5-6-7-20-8-10-21(11-9-20)12-13-22-14-17-25-23(18-22)15-16-24(19-28)26(25)27/h8-11,15-16,22H,2-7,12-14,17-18H2,1H3
InChIKeyPWDRFOJTVOTWKG-UHFFFAOYSA-N
XLogP6.95
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.55
LogP ≤ 56.95
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-(2,6-difluoro-4-hexylphenyl)ethyl]-1-fluoro-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
CID 139848684
5,6-difluoro-2-[2-(4-heptylphenyl)ethyl]-1,2,3,4-tetrahydronaphthalene
CID 139849152
6-[2-(2,6-difluoro-4-propylphenyl)ethyl]-1-fluoro-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
CID 139848441
6-(2,6-difluoro-4-heptylphenyl)-1-fluoro-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
CID 139848050
5-fluoro-2-heptyl-6-prop-1-ynyl-1,2,3,4-tetrahydronaphthalene
CID 58718952
1-fluoro-6-(6-pentylnaphthalen-2-yl)-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
CID 139849138
6-[2-(2,6-difluoro-4-methylphenyl)ethyl]-1-fluoro-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
CID 139848018
6-[2-(2,6-difluoro-4-pentylphenyl)ethyl]-1,3-difluoro-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
CID 139848507
2,6-difluoro-4-[4-[1,3,4-trifluoro-6-[2-(4-pentylphenyl)ethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclohexyl]benzonitrile
CID 139852194
6-[2-(2-fluoro-4-pentylphenyl)ethyl]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
CID 139849016
6-[2-(2,3-difluorophenyl)ethynyl]-5-fluoro-2-(4-pentylphenyl)-1,2,3,4-tetrahydronaphthalene
CID 139852272
1-fluoro-6-[4-(4-propylcyclohexyl)phenyl]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
CID 139848414

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-6-[2-(4-heptylphenyl)ethyl]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile?
The IUPAC name of 1-fluoro-6-[2-(4-heptylphenyl)ethyl]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile (CID 139849708) is 1-fluoro-6-[2-(4-heptylphenyl)ethyl]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile.
What is the SMILES notation for 1-fluoro-6-[2-(4-heptylphenyl)ethyl]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile?
The canonical SMILES for 1-fluoro-6-[2-(4-heptylphenyl)ethyl]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile is CCCCCCCc1ccc(CCC2CCc3c(ccc(C#N)c3F)C2)cc1.
What is the InChIKey of 1-fluoro-6-[2-(4-heptylphenyl)ethyl]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile?
The InChIKey is PWDRFOJTVOTWKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32FN/c1-2-3-4-5-6-7-20-8-10-21(11-9-20)12-13-22-14-17-25-23(18-22)15-16-24(19-28)26(25)27/h8-11,15-16,22H,2-7,12-14,17-18H2,1H3.
What are the key properties of 1-fluoro-6-[2-(4-heptylphenyl)ethyl]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile?
1-fluoro-6-[2-(4-heptylphenyl)ethyl]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile has a molecular weight of 377.55 g/mol, XLogP of 6.95, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-6-[2-(4-heptylphenyl)ethyl]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile is sourced from PubChem (CID 139849708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).