1-fluoro-6-(6-pentylnaphthalen-2-yl)-5,6,7,8-tetrahydronaphthalene-2-carbonitrile

C26H26FN — CID 139849138

IUPAC1-fluoro-6-(6-pentylnaphthalen-2-yl)-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
SMILESCCCCCc1ccc2cc(C3CCc4c(ccc(C#N)c4F)C3)ccc2c1
InChIInChI=1S/C26H26FN/c1-2-3-4-5-18-6-7-20-15-21(9-8-19(20)14-18)22-12-13-25-23(16-22)10-11-24(17-28)26(25)27/h6-11,14-15,22H,2-5,12-13,16H2,1H3
InChIKeyYAPBJTNRMKVZTA-UHFFFAOYSA-N
MW371.50 g/mol
LogP6.86
Rot. Bonds5

About 1-fluoro-6-(6-pentylnaphthalen-2-yl)-5,6,7,8-tetrahydronaphthalene-2-carbonitrile

1-fluoro-6-(6-pentylnaphthalen-2-yl)-5,6,7,8-tetrahydronaphthalene-2-carbonitrile (PubChem CID 139849138) has the molecular formula C26H26FN and a molecular weight of 371.50 g/mol. Its IUPAC name is 1-fluoro-6-(6-pentylnaphthalen-2-yl)-5,6,7,8-tetrahydronaphthalene-2-carbonitrile.

Molecular Properties

Compound Name1-fluoro-6-(6-pentylnaphthalen-2-yl)-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
PubChem CID139849138
Molecular FormulaC26H26FN
Molecular Weight371.50 g/mol
Exact Mass371.20
IUPAC Name1-fluoro-6-(6-pentylnaphthalen-2-yl)-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
SMILESCCCCCc1ccc2cc(C3CCc4c(ccc(C#N)c4F)C3)ccc2c1
InChIInChI=1S/C26H26FN/c1-2-3-4-5-18-6-7-20-15-21(9-8-19(20)14-18)22-12-13-25-23(16-22)10-11-24(17-28)26(25)27/h6-11,14-15,22H,2-5,12-13,16H2,1H3
InChIKeyYAPBJTNRMKVZTA-UHFFFAOYSA-N
XLogP6.86
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.50
LogP ≤ 56.86
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

1-fluoro-6-(6-propylnaphthalen-2-yl)-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
CID 139847971
3-fluoro-6-(6-hexylnaphthalen-2-yl)-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
CID 139849824
6-(2,6-difluoro-4-heptylphenyl)-1-fluoro-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
CID 139848050
6-[2-(2,3-difluorophenyl)ethynyl]-5-fluoro-2-(4-pentylphenyl)-1,2,3,4-tetrahydronaphthalene
CID 139852272
1-fluoro-6-[2-(4-heptylphenyl)ethyl]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
CID 139849708
1-fluoro-6-[4-(4-propylcyclohexyl)phenyl]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
CID 139848414
6-(6-ethylnaphthalen-2-yl)-3-fluoro-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
CID 139849814
2-heptyl-6-[6-(trifluoromethoxy)-1,2,3,4-tetrahydronaphthalen-2-yl]naphthalene
CID 139849239
6-[2-(2,6-difluoro-4-hexylphenyl)ethyl]-1-fluoro-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
CID 139848684
2-(5,6-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl)-1-fluoro-6-hexylnaphthalene
CID 139849579
3-fluoro-6-(1-fluoro-6-hexylnaphthalen-2-yl)-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
CID 139849619
6-butyl-2-(5,6-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl)-1-fluoronaphthalene
CID 139849606

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-6-(6-pentylnaphthalen-2-yl)-5,6,7,8-tetrahydronaphthalene-2-carbonitrile?
The IUPAC name of 1-fluoro-6-(6-pentylnaphthalen-2-yl)-5,6,7,8-tetrahydronaphthalene-2-carbonitrile (CID 139849138) is 1-fluoro-6-(6-pentylnaphthalen-2-yl)-5,6,7,8-tetrahydronaphthalene-2-carbonitrile.
What is the SMILES notation for 1-fluoro-6-(6-pentylnaphthalen-2-yl)-5,6,7,8-tetrahydronaphthalene-2-carbonitrile?
The canonical SMILES for 1-fluoro-6-(6-pentylnaphthalen-2-yl)-5,6,7,8-tetrahydronaphthalene-2-carbonitrile is CCCCCc1ccc2cc(C3CCc4c(ccc(C#N)c4F)C3)ccc2c1.
What is the InChIKey of 1-fluoro-6-(6-pentylnaphthalen-2-yl)-5,6,7,8-tetrahydronaphthalene-2-carbonitrile?
The InChIKey is YAPBJTNRMKVZTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN/c1-2-3-4-5-18-6-7-20-15-21(9-8-19(20)14-18)22-12-13-25-23(16-22)10-11-24(17-28)26(25)27/h6-11,14-15,22H,2-5,12-13,16H2,1H3.
What are the key properties of 1-fluoro-6-(6-pentylnaphthalen-2-yl)-5,6,7,8-tetrahydronaphthalene-2-carbonitrile?
1-fluoro-6-(6-pentylnaphthalen-2-yl)-5,6,7,8-tetrahydronaphthalene-2-carbonitrile has a molecular weight of 371.50 g/mol, XLogP of 6.86, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-6-(6-pentylnaphthalen-2-yl)-5,6,7,8-tetrahydronaphthalene-2-carbonitrile is sourced from PubChem (CID 139849138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).