2-(2,6-difluoro-4-pentylphenyl)-5,6-difluoro-1,2,3,4-tetrahydronaphthalene

C21H22F4 — CID 139847987

IUPAC2-(2,6-difluoro-4-pentylphenyl)-5,6-difluoro-1,2,3,4-tetrahydronaphthalene
SMILESCCCCCc1cc(F)c(C2CCc3c(ccc(F)c3F)C2)c(F)c1
InChIInChI=1S/C21H22F4/c1-2-3-4-5-13-10-18(23)20(19(24)11-13)15-6-8-16-14(12-15)7-9-17(22)21(16)25/h7,9-11,15H,2-6,8,12H2,1H3
InChIKeyMJXKNVFWJVJIEA-UHFFFAOYSA-N
MW350.40 g/mol
LogP6.25
Rot. Bonds5

About 2-(2,6-difluoro-4-pentylphenyl)-5,6-difluoro-1,2,3,4-tetrahydronaphthalene

2-(2,6-difluoro-4-pentylphenyl)-5,6-difluoro-1,2,3,4-tetrahydronaphthalene (PubChem CID 139847987) has the molecular formula C21H22F4 and a molecular weight of 350.40 g/mol. Its IUPAC name is 2-(2,6-difluoro-4-pentylphenyl)-5,6-difluoro-1,2,3,4-tetrahydronaphthalene.

Molecular Properties

Compound Name2-(2,6-difluoro-4-pentylphenyl)-5,6-difluoro-1,2,3,4-tetrahydronaphthalene
PubChem CID139847987
Molecular FormulaC21H22F4
Molecular Weight350.40 g/mol
Exact Mass350.17
IUPAC Name2-(2,6-difluoro-4-pentylphenyl)-5,6-difluoro-1,2,3,4-tetrahydronaphthalene
SMILESCCCCCc1cc(F)c(C2CCc3c(ccc(F)c3F)C2)c(F)c1
InChIInChI=1S/C21H22F4/c1-2-3-4-5-13-10-18(23)20(19(24)11-13)15-6-8-16-14(12-15)7-9-17(22)21(16)25/h7,9-11,15H,2-6,8,12H2,1H3
InChIKeyMJXKNVFWJVJIEA-UHFFFAOYSA-N
XLogP6.25
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.40
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

6-(2,6-difluoro-4-heptylphenyl)-1-fluoro-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
CID 139848050
2-(2,6-difluoro-4-heptylphenyl)-5-fluoro-6-(trifluoromethoxy)-1,2,3,4-tetrahydronaphthalene
CID 139849351
2-(4-butyl-2,6-difluorophenyl)-5-fluoro-6-(trifluoromethoxy)-1,2,3,4-tetrahydronaphthalene
CID 139848680
6-(2,6-difluoro-4-pentylphenyl)-1,3-difluoro-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
CID 139849819
2-(2,6-difluoro-4-pentylphenyl)-5,7-difluoro-6-(3,4,5-trifluorophenyl)-1,2,3,4-tetrahydronaphthalene
CID 139853393
2-(2,6-difluoro-4-heptylphenyl)-6-fluoro-1,2,3,4-tetrahydronaphthalene
CID 139849618
2-[2,6-difluoro-4-(4-hexylcyclohexyl)phenyl]-5,6-difluoro-1,2,3,4-tetrahydronaphthalene
CID 139849095
2-(2,6-difluoro-4-heptylphenyl)-6,7-difluoro-1,2,3,4-tetrahydronaphthalene
CID 139848164
2-(4-butyl-2,6-difluorophenyl)-5-fluoro-6-[2-(4-fluorophenyl)ethynyl]-1,2,3,4-tetrahydronaphthalene
CID 139852567
2-(5,6-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl)-1-fluoro-6-hexylnaphthalene
CID 139849579
2-(2,6-difluoro-4-pentylphenyl)-6-[(E)-prop-1-enyl]-1,2,3,4-tetrahydronaphthalene
CID 139849076
6-(2,6-difluoro-4-hexylphenyl)-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
CID 139848041

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-difluoro-4-pentylphenyl)-5,6-difluoro-1,2,3,4-tetrahydronaphthalene?
The IUPAC name of 2-(2,6-difluoro-4-pentylphenyl)-5,6-difluoro-1,2,3,4-tetrahydronaphthalene (CID 139847987) is 2-(2,6-difluoro-4-pentylphenyl)-5,6-difluoro-1,2,3,4-tetrahydronaphthalene.
What is the SMILES notation for 2-(2,6-difluoro-4-pentylphenyl)-5,6-difluoro-1,2,3,4-tetrahydronaphthalene?
The canonical SMILES for 2-(2,6-difluoro-4-pentylphenyl)-5,6-difluoro-1,2,3,4-tetrahydronaphthalene is CCCCCc1cc(F)c(C2CCc3c(ccc(F)c3F)C2)c(F)c1.
What is the InChIKey of 2-(2,6-difluoro-4-pentylphenyl)-5,6-difluoro-1,2,3,4-tetrahydronaphthalene?
The InChIKey is MJXKNVFWJVJIEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F4/c1-2-3-4-5-13-10-18(23)20(19(24)11-13)15-6-8-16-14(12-15)7-9-17(22)21(16)25/h7,9-11,15H,2-6,8,12H2,1H3.
What are the key properties of 2-(2,6-difluoro-4-pentylphenyl)-5,6-difluoro-1,2,3,4-tetrahydronaphthalene?
2-(2,6-difluoro-4-pentylphenyl)-5,6-difluoro-1,2,3,4-tetrahydronaphthalene has a molecular weight of 350.40 g/mol, XLogP of 6.25, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-difluoro-4-pentylphenyl)-5,6-difluoro-1,2,3,4-tetrahydronaphthalene is sourced from PubChem (CID 139847987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).