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

C27H27F2N — CID 139849619

IUPAC3-fluoro-6-(1-fluoro-6-hexylnaphthalen-2-yl)-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
SMILESCCCCCCc1ccc2c(F)c(C3CCc4cc(C#N)c(F)cc4C3)ccc2c1
InChIInChI=1S/C27H27F2N/c1-2-3-4-5-6-18-7-11-24-20(13-18)10-12-25(27(24)29)21-9-8-19-14-23(17-30)26(28)16-22(19)15-21/h7,10-14,16,21H,2-6,8-9,15H2,1H3
InChIKeyYDDMUHXQGFWGOH-UHFFFAOYSA-N
MW403.52 g/mol
LogP7.38
Rot. Bonds6

About 3-fluoro-6-(1-fluoro-6-hexylnaphthalen-2-yl)-5,6,7,8-tetrahydronaphthalene-2-carbonitrile

3-fluoro-6-(1-fluoro-6-hexylnaphthalen-2-yl)-5,6,7,8-tetrahydronaphthalene-2-carbonitrile (PubChem CID 139849619) has the molecular formula C27H27F2N and a molecular weight of 403.52 g/mol. Its IUPAC name is 3-fluoro-6-(1-fluoro-6-hexylnaphthalen-2-yl)-5,6,7,8-tetrahydronaphthalene-2-carbonitrile.

Molecular Properties

Compound Name3-fluoro-6-(1-fluoro-6-hexylnaphthalen-2-yl)-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
PubChem CID139849619
Molecular FormulaC27H27F2N
Molecular Weight403.52 g/mol
Exact Mass403.21
IUPAC Name3-fluoro-6-(1-fluoro-6-hexylnaphthalen-2-yl)-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
SMILESCCCCCCc1ccc2c(F)c(C3CCc4cc(C#N)c(F)cc4C3)ccc2c1
InChIInChI=1S/C27H27F2N/c1-2-3-4-5-6-18-7-11-24-20(13-18)10-12-25(27(24)29)21-9-8-19-14-23(17-30)26(28)16-22(19)15-21/h7,10-14,16,21H,2-6,8-9,15H2,1H3
InChIKeyYDDMUHXQGFWGOH-UHFFFAOYSA-N
XLogP7.38
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.52
LogP ≤ 57.38
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

3-fluoro-6-(6-hexylnaphthalen-2-yl)-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
CID 139849824
2-(5,6-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl)-1-fluoro-6-hexylnaphthalene
CID 139849579
6-(1-fluoro-6-propylnaphthalen-2-yl)-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
CID 139848462
6-butyl-2-(5,6-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl)-1-fluoronaphthalene
CID 139849606
1-fluoro-2-[6-[(E)-pent-3-enyl]-1,2,3,4-tetrahydronaphthalen-2-yl]-6-pentylnaphthalene
CID 139848807
6-(6-ethyl-1-fluoronaphthalen-2-yl)-1,3-difluoro-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
CID 139848902
6-(4-ethyl-2-fluorophenyl)-3-fluoro-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
CID 139849176
2-(5,6-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl)-1-fluoro-6-propylnaphthalene
CID 139849743
7-fluoro-2-(2-fluoro-4-pentylphenyl)-6-[2-(4-fluorophenyl)ethynyl]-1,2,3,4-tetrahydronaphthalene
CID 139852444
5,6,7-trifluoro-2-(2-fluoro-4-heptylphenyl)-1,2,3,4-tetrahydronaphthalene
CID 139848991
6-(6-ethylnaphthalen-2-yl)-3-fluoro-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
CID 139849814
6-butyl-1-fluoro-2-[5-fluoro-6-(trifluoromethoxy)-1,2,3,4-tetrahydronaphthalen-2-yl]naphthalene
CID 139849545

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-6-(1-fluoro-6-hexylnaphthalen-2-yl)-5,6,7,8-tetrahydronaphthalene-2-carbonitrile?
The IUPAC name of 3-fluoro-6-(1-fluoro-6-hexylnaphthalen-2-yl)-5,6,7,8-tetrahydronaphthalene-2-carbonitrile (CID 139849619) is 3-fluoro-6-(1-fluoro-6-hexylnaphthalen-2-yl)-5,6,7,8-tetrahydronaphthalene-2-carbonitrile.
What is the SMILES notation for 3-fluoro-6-(1-fluoro-6-hexylnaphthalen-2-yl)-5,6,7,8-tetrahydronaphthalene-2-carbonitrile?
The canonical SMILES for 3-fluoro-6-(1-fluoro-6-hexylnaphthalen-2-yl)-5,6,7,8-tetrahydronaphthalene-2-carbonitrile is CCCCCCc1ccc2c(F)c(C3CCc4cc(C#N)c(F)cc4C3)ccc2c1.
What is the InChIKey of 3-fluoro-6-(1-fluoro-6-hexylnaphthalen-2-yl)-5,6,7,8-tetrahydronaphthalene-2-carbonitrile?
The InChIKey is YDDMUHXQGFWGOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F2N/c1-2-3-4-5-6-18-7-11-24-20(13-18)10-12-25(27(24)29)21-9-8-19-14-23(17-30)26(28)16-22(19)15-21/h7,10-14,16,21H,2-6,8-9,15H2,1H3.
What are the key properties of 3-fluoro-6-(1-fluoro-6-hexylnaphthalen-2-yl)-5,6,7,8-tetrahydronaphthalene-2-carbonitrile?
3-fluoro-6-(1-fluoro-6-hexylnaphthalen-2-yl)-5,6,7,8-tetrahydronaphthalene-2-carbonitrile has a molecular weight of 403.52 g/mol, XLogP of 7.38, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-6-(1-fluoro-6-hexylnaphthalen-2-yl)-5,6,7,8-tetrahydronaphthalene-2-carbonitrile is sourced from PubChem (CID 139849619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).