6-[2,6-difluoro-4-(4-pentylcyclohexyl)phenyl]-8-fluoronaphthalen-2-ol

C27H29F3O — CID 139849922

IUPAC6-[2,6-difluoro-4-(4-pentylcyclohexyl)phenyl]-8-fluoronaphthalen-2-ol
SMILESCCCCCC1CCC(c2cc(F)c(-c3cc(F)c4cc(O)ccc4c3)c(F)c2)CC1
InChIInChI=1S/C27H29F3O/c1-2-3-4-5-17-6-8-18(9-7-17)20-13-25(29)27(26(30)14-20)21-12-19-10-11-22(31)16-23(19)24(28)15-21/h10-18,31H,2-9H2,1H3
InChIKeyYTWJSQJKFJOYPX-UHFFFAOYSA-N
MW426.52 g/mol
LogP8.48
Rot. Bonds6

About 6-[2,6-difluoro-4-(4-pentylcyclohexyl)phenyl]-8-fluoronaphthalen-2-ol

6-[2,6-difluoro-4-(4-pentylcyclohexyl)phenyl]-8-fluoronaphthalen-2-ol (PubChem CID 139849922) has the molecular formula C27H29F3O and a molecular weight of 426.52 g/mol. Its IUPAC name is 6-[2,6-difluoro-4-(4-pentylcyclohexyl)phenyl]-8-fluoronaphthalen-2-ol.

Molecular Properties

Compound Name6-[2,6-difluoro-4-(4-pentylcyclohexyl)phenyl]-8-fluoronaphthalen-2-ol
PubChem CID139849922
Molecular FormulaC27H29F3O
Molecular Weight426.52 g/mol
Exact Mass426.22
IUPAC Name6-[2,6-difluoro-4-(4-pentylcyclohexyl)phenyl]-8-fluoronaphthalen-2-ol
SMILESCCCCCC1CCC(c2cc(F)c(-c3cc(F)c4cc(O)ccc4c3)c(F)c2)CC1
InChIInChI=1S/C27H29F3O/c1-2-3-4-5-17-6-8-18(9-7-17)20-13-25(29)27(26(30)14-20)21-12-19-10-11-22(31)16-23(19)24(28)15-21/h10-18,31H,2-9H2,1H3
InChIKeyYTWJSQJKFJOYPX-UHFFFAOYSA-N
XLogP8.48
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.52
LogP ≤ 58.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

6-[2,6-difluoro-4-(4-hexylcyclohexyl)phenyl]-1,8-difluoronaphthalen-2-ol
CID 139849979
2-(difluoromethoxy)-6-[2,6-difluoro-4-(4-pentylcyclohexyl)phenyl]-1,3-difluoronaphthalene
CID 139855726
6-[2,6-difluoro-4-(4-heptylcyclohexyl)phenyl]-1,3-difluoro-2-(trifluoromethyl)naphthalene
CID 139856611
6-[2,6-difluoro-4-(4-pentylcyclohexyl)phenyl]-1,3-difluoro-2-(2,2,2-trifluoroethoxy)naphthalene
CID 139855660
6-(4-pentylcyclohexyl)naphthalen-2-ol
CID 139850093
5-[4-(4-butylcyclohexyl)cyclohexyl]-2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-1,3-difluorobenzene
CID 122469922
(2R,4aR,8aR)-2-[4-(3,5-difluoro-4-methoxyphenyl)-3,5-difluorophenyl]-6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 20808892
(2R,4aR,8aR)-2-[3,5-difluoro-4-(4-fluorophenyl)phenyl]-6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 20808983
1,2,3-trifluoro-5-[4-[3-(4-pentylcyclohexyl)propyl]cyclohexyl]benzene
CID 139725203
6-[4-(4-butylcyclohexyl)-2-fluorophenyl]-1-fluoronaphthalen-2-ol
CID 139850003
[2,6-difluoro-4-(4-pentylcyclohexyl)phenyl] acetate
CID 54042574
1-fluoro-6-(4-hexylcyclohexyl)naphthalen-2-ol
CID 139850039

Frequently Asked Questions

What is the IUPAC name of 6-[2,6-difluoro-4-(4-pentylcyclohexyl)phenyl]-8-fluoronaphthalen-2-ol?
The IUPAC name of 6-[2,6-difluoro-4-(4-pentylcyclohexyl)phenyl]-8-fluoronaphthalen-2-ol (CID 139849922) is 6-[2,6-difluoro-4-(4-pentylcyclohexyl)phenyl]-8-fluoronaphthalen-2-ol.
What is the SMILES notation for 6-[2,6-difluoro-4-(4-pentylcyclohexyl)phenyl]-8-fluoronaphthalen-2-ol?
The canonical SMILES for 6-[2,6-difluoro-4-(4-pentylcyclohexyl)phenyl]-8-fluoronaphthalen-2-ol is CCCCCC1CCC(c2cc(F)c(-c3cc(F)c4cc(O)ccc4c3)c(F)c2)CC1.
What is the InChIKey of 6-[2,6-difluoro-4-(4-pentylcyclohexyl)phenyl]-8-fluoronaphthalen-2-ol?
The InChIKey is YTWJSQJKFJOYPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F3O/c1-2-3-4-5-17-6-8-18(9-7-17)20-13-25(29)27(26(30)14-20)21-12-19-10-11-22(31)16-23(19)24(28)15-21/h10-18,31H,2-9H2,1H3.
What are the key properties of 6-[2,6-difluoro-4-(4-pentylcyclohexyl)phenyl]-8-fluoronaphthalen-2-ol?
6-[2,6-difluoro-4-(4-pentylcyclohexyl)phenyl]-8-fluoronaphthalen-2-ol has a molecular weight of 426.52 g/mol, XLogP of 8.48, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2,6-difluoro-4-(4-pentylcyclohexyl)phenyl]-8-fluoronaphthalen-2-ol is sourced from PubChem (CID 139849922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).