2-[6-[4,5,7-trifluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]-1,2,3,4-tetrahydronaphthalen-2-yl]oxane

C28H22F6O — CID 138459163

IUPAC2-[6-[4,5,7-trifluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]-1,2,3,4-tetrahydronaphthalen-2-yl]oxane
SMILESFc1cc2cc(-c3ccc4c(c3)CCC(C3CCCCO3)C4)cc(F)c2c(F)c1C#CC(F)(F)F
InChIInChI=1S/C28H22F6O/c29-23-15-21-13-20(14-24(30)26(21)27(31)22(23)8-9-28(32,33)34)18-5-4-17-12-19(7-6-16(17)11-18)25-3-1-2-10-35-25/h4-5,11,13-15,19,25H,1-3,6-7,10,12H2
InChIKeyKIHGVAMAYDFALN-UHFFFAOYSA-N
MW488.47 g/mol
LogP7.51
Rot. Bonds2

About 2-[6-[4,5,7-trifluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]-1,2,3,4-tetrahydronaphthalen-2-yl]oxane

2-[6-[4,5,7-trifluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]-1,2,3,4-tetrahydronaphthalen-2-yl]oxane (PubChem CID 138459163) has the molecular formula C28H22F6O and a molecular weight of 488.47 g/mol. Its IUPAC name is 2-[6-[4,5,7-trifluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]-1,2,3,4-tetrahydronaphthalen-2-yl]oxane.

Molecular Properties

Compound Name2-[6-[4,5,7-trifluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]-1,2,3,4-tetrahydronaphthalen-2-yl]oxane
PubChem CID138459163
Molecular FormulaC28H22F6O
Molecular Weight488.47 g/mol
Exact Mass488.16
IUPAC Name2-[6-[4,5,7-trifluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]-1,2,3,4-tetrahydronaphthalen-2-yl]oxane
SMILESFc1cc2cc(-c3ccc4c(c3)CCC(C3CCCCO3)C4)cc(F)c2c(F)c1C#CC(F)(F)F
InChIInChI=1S/C28H22F6O/c29-23-15-21-13-20(14-24(30)26(21)27(31)22(23)8-9-28(32,33)34)18-5-4-17-12-19(7-6-16(17)11-18)25-3-1-2-10-35-25/h4-5,11,13-15,19,25H,1-3,6-7,10,12H2
InChIKeyKIHGVAMAYDFALN-UHFFFAOYSA-N
XLogP7.51
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.47
LogP ≤ 57.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-[6-[2-[4,5,7-trifluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]ethynyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]oxane
CID 138459162
1,3,8-trifluoro-6-[4-[2-(4-methylcyclohexen-1-yl)ethyl]phenyl]-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene
CID 138459137
6-[4-(4-cyclohexylcyclohexen-1-yl)cyclohexyl]-1,3,8-trifluoro-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene
CID 138459016
(4-methylphenyl) 4,5,7-trifluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalene-2-carboxylate
CID 145389448
1,3,8-trifluoro-6-(4-propylcyclohexen-1-yl)-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene
CID 138459075
1,3,8-trifluoro-6-(6-methylnaphthalen-2-yl)-2-[2-[4,5,7-trifluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]ethyl]naphthalene
CID 138468132
1,3-difluoro-6-[2-(6-methyl-5,6,7,8-tetrahydronaphthalen-2-yl)ethynyl]-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene
CID 138468605
2-methyl-5-[4,5,7-trifluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]oxane
CID 138468448
2-[6-[4-[[5,7-difluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]oxy-difluoromethyl]-3,5-difluorophenyl]-5,7-difluoronaphthalen-2-yl]oxane
CID 138458804
5-methyl-2-[4-[(E)-2-[4,5,7-trifluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]ethenyl]cyclohexyl]-1,3-dioxane
CID 138468731
6-[1,3-difluoro-6-(4-prop-2-enylphenyl)naphthalen-2-yl]-1,3,8-trifluoro-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene
CID 138459021
5-[2-(4-methylphenyl)ethynyl]-2-[4,5,7-trifluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]pyridine
CID 138458308

Frequently Asked Questions

What is the IUPAC name of 2-[6-[4,5,7-trifluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]-1,2,3,4-tetrahydronaphthalen-2-yl]oxane?
The IUPAC name of 2-[6-[4,5,7-trifluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]-1,2,3,4-tetrahydronaphthalen-2-yl]oxane (CID 138459163) is 2-[6-[4,5,7-trifluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]-1,2,3,4-tetrahydronaphthalen-2-yl]oxane.
What is the SMILES notation for 2-[6-[4,5,7-trifluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]-1,2,3,4-tetrahydronaphthalen-2-yl]oxane?
The canonical SMILES for 2-[6-[4,5,7-trifluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]-1,2,3,4-tetrahydronaphthalen-2-yl]oxane is Fc1cc2cc(-c3ccc4c(c3)CCC(C3CCCCO3)C4)cc(F)c2c(F)c1C#CC(F)(F)F.
What is the InChIKey of 2-[6-[4,5,7-trifluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]-1,2,3,4-tetrahydronaphthalen-2-yl]oxane?
The InChIKey is KIHGVAMAYDFALN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22F6O/c29-23-15-21-13-20(14-24(30)26(21)27(31)22(23)8-9-28(32,33)34)18-5-4-17-12-19(7-6-16(17)11-18)25-3-1-2-10-35-25/h4-5,11,13-15,19,25H,1-3,6-7,10,12H2.
What are the key properties of 2-[6-[4,5,7-trifluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]-1,2,3,4-tetrahydronaphthalen-2-yl]oxane?
2-[6-[4,5,7-trifluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]-1,2,3,4-tetrahydronaphthalen-2-yl]oxane has a molecular weight of 488.47 g/mol, XLogP of 7.51, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[4,5,7-trifluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]-1,2,3,4-tetrahydronaphthalen-2-yl]oxane is sourced from PubChem (CID 138459163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).