2-[2,6-difluoro-4-(4-hexylcyclohexyl)phenyl]-5,6-difluoro-1,2,3,4-tetrahydronaphthalene

C28H34F4 — CID 139849095

IUPAC2-[2,6-difluoro-4-(4-hexylcyclohexyl)phenyl]-5,6-difluoro-1,2,3,4-tetrahydronaphthalene
SMILESCCCCCCC1CCC(c2cc(F)c(C3CCc4c(ccc(F)c4F)C3)c(F)c2)CC1
InChIInChI=1S/C28H34F4/c1-2-3-4-5-6-18-7-9-19(10-8-18)22-16-25(30)27(26(31)17-22)21-11-13-23-20(15-21)12-14-24(29)28(23)32/h12,14,16-19,21H,2-11,13,15H2,1H3
InChIKeyUFBWZMYXWRADLO-UHFFFAOYSA-N
MW446.57 g/mol
LogP8.76
Rot. Bonds7

About 2-[2,6-difluoro-4-(4-hexylcyclohexyl)phenyl]-5,6-difluoro-1,2,3,4-tetrahydronaphthalene

2-[2,6-difluoro-4-(4-hexylcyclohexyl)phenyl]-5,6-difluoro-1,2,3,4-tetrahydronaphthalene (PubChem CID 139849095) has the molecular formula C28H34F4 and a molecular weight of 446.57 g/mol. Its IUPAC name is 2-[2,6-difluoro-4-(4-hexylcyclohexyl)phenyl]-5,6-difluoro-1,2,3,4-tetrahydronaphthalene.

Molecular Properties

Compound Name2-[2,6-difluoro-4-(4-hexylcyclohexyl)phenyl]-5,6-difluoro-1,2,3,4-tetrahydronaphthalene
PubChem CID139849095
Molecular FormulaC28H34F4
Molecular Weight446.57 g/mol
Exact Mass446.26
IUPAC Name2-[2,6-difluoro-4-(4-hexylcyclohexyl)phenyl]-5,6-difluoro-1,2,3,4-tetrahydronaphthalene
SMILESCCCCCCC1CCC(c2cc(F)c(C3CCc4c(ccc(F)c4F)C3)c(F)c2)CC1
InChIInChI=1S/C28H34F4/c1-2-3-4-5-6-18-7-9-19(10-8-18)22-16-25(30)27(26(31)17-22)21-11-13-23-20(15-21)12-14-24(29)28(23)32/h12,14,16-19,21H,2-11,13,15H2,1H3
InChIKeyUFBWZMYXWRADLO-UHFFFAOYSA-N
XLogP8.76
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.57
LogP ≤ 58.76
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

5,6-difluoro-2-[2-fluoro-4-(4-heptylcyclohexyl)phenyl]-1,2,3,4-tetrahydronaphthalene
CID 139849831
2-[2,6-difluoro-4-(4-hexylcyclohexyl)phenyl]-5-fluoro-6-(trifluoromethoxy)-1,2,3,4-tetrahydronaphthalene
CID 139848787
2-[4-(4-butylcyclohexyl)-2,6-difluorophenyl]-5,6,7-trifluoro-1,2,3,4-tetrahydronaphthalene
CID 139848083
6-butyl-2-[2,6-difluoro-4-(4-pentylcyclohexyl)phenyl]-1,2,3,4-tetrahydronaphthalene
CID 139849747
2-[2,6-difluoro-4-(4-pentylcyclohexyl)phenyl]-6-pentyl-1,2,3,4-tetrahydronaphthalene
CID 139849248
2-(2,6-difluoro-4-pentylphenyl)-5,6-difluoro-1,2,3,4-tetrahydronaphthalene
CID 139847987
6-[4-(4-butylcyclohexyl)-2,6-difluorophenyl]-1,3-difluoro-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
CID 139849086
2-[4-(4-butylcyclohexyl)-2,6-difluorophenyl]-6-pentoxy-1,2,3,4-tetrahydronaphthalene
CID 139848959
6-[4-(4-butylcyclohexyl)-2,6-difluorophenyl]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
CID 139848488
2-[4-(4-butylcyclohexyl)-2,6-difluorophenyl]-6-propoxy-1,2,3,4-tetrahydronaphthalene
CID 139848399
2-[4-(4-butylcyclohexyl)-2,6-difluorophenyl]-6-[(E)-prop-1-enyl]-1,2,3,4-tetrahydronaphthalene
CID 139848699
6-but-2-enoxy-2-[2,6-difluoro-4-(4-pentylcyclohexyl)phenyl]-1,2,3,4-tetrahydronaphthalene
CID 139849866

Frequently Asked Questions

What is the IUPAC name of 2-[2,6-difluoro-4-(4-hexylcyclohexyl)phenyl]-5,6-difluoro-1,2,3,4-tetrahydronaphthalene?
The IUPAC name of 2-[2,6-difluoro-4-(4-hexylcyclohexyl)phenyl]-5,6-difluoro-1,2,3,4-tetrahydronaphthalene (CID 139849095) is 2-[2,6-difluoro-4-(4-hexylcyclohexyl)phenyl]-5,6-difluoro-1,2,3,4-tetrahydronaphthalene.
What is the SMILES notation for 2-[2,6-difluoro-4-(4-hexylcyclohexyl)phenyl]-5,6-difluoro-1,2,3,4-tetrahydronaphthalene?
The canonical SMILES for 2-[2,6-difluoro-4-(4-hexylcyclohexyl)phenyl]-5,6-difluoro-1,2,3,4-tetrahydronaphthalene is CCCCCCC1CCC(c2cc(F)c(C3CCc4c(ccc(F)c4F)C3)c(F)c2)CC1.
What is the InChIKey of 2-[2,6-difluoro-4-(4-hexylcyclohexyl)phenyl]-5,6-difluoro-1,2,3,4-tetrahydronaphthalene?
The InChIKey is UFBWZMYXWRADLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34F4/c1-2-3-4-5-6-18-7-9-19(10-8-18)22-16-25(30)27(26(31)17-22)21-11-13-23-20(15-21)12-14-24(29)28(23)32/h12,14,16-19,21H,2-11,13,15H2,1H3.
What are the key properties of 2-[2,6-difluoro-4-(4-hexylcyclohexyl)phenyl]-5,6-difluoro-1,2,3,4-tetrahydronaphthalene?
2-[2,6-difluoro-4-(4-hexylcyclohexyl)phenyl]-5,6-difluoro-1,2,3,4-tetrahydronaphthalene has a molecular weight of 446.57 g/mol, XLogP of 8.76, 7 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-(4-hexylcyclohexyl)phenyl]-5,6-difluoro-1,2,3,4-tetrahydronaphthalene is sourced from PubChem (CID 139849095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).