1,3-difluoro-6-[2-(6-methyl-5,6,7,8-tetrahydronaphthalen-2-yl)ethynyl]-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene

C26H17F5 — CID 138468605

IUPAC1,3-difluoro-6-[2-(6-methyl-5,6,7,8-tetrahydronaphthalen-2-yl)ethynyl]-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene
SMILESCC1CCc2cc(C#Cc3ccc4c(F)c(C#CC(F)(F)F)c(F)cc4c3)ccc2C1
InChIInChI=1S/C26H17F5/c1-16-2-7-20-13-17(5-8-19(20)12-16)3-4-18-6-9-22-21(14-18)15-24(27)23(25(22)28)10-11-26(29,30)31/h5-6,8-9,13-16H,2,7,12H2,1H3
InChIKeyDZXKOEJHYRJGRE-UHFFFAOYSA-N
MW424.41 g/mol
LogP6.56
Rot. Bonds

About 1,3-difluoro-6-[2-(6-methyl-5,6,7,8-tetrahydronaphthalen-2-yl)ethynyl]-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene

1,3-difluoro-6-[2-(6-methyl-5,6,7,8-tetrahydronaphthalen-2-yl)ethynyl]-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene (PubChem CID 138468605) has the molecular formula C26H17F5 and a molecular weight of 424.41 g/mol. Its IUPAC name is 1,3-difluoro-6-[2-(6-methyl-5,6,7,8-tetrahydronaphthalen-2-yl)ethynyl]-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene.

Molecular Properties

Compound Name1,3-difluoro-6-[2-(6-methyl-5,6,7,8-tetrahydronaphthalen-2-yl)ethynyl]-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene
PubChem CID138468605
Molecular FormulaC26H17F5
Molecular Weight424.41 g/mol
Exact Mass424.13
IUPAC Name1,3-difluoro-6-[2-(6-methyl-5,6,7,8-tetrahydronaphthalen-2-yl)ethynyl]-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene
SMILESCC1CCc2cc(C#Cc3ccc4c(F)c(C#CC(F)(F)F)c(F)cc4c3)ccc2C1
InChIInChI=1S/C26H17F5/c1-16-2-7-20-13-17(5-8-19(20)12-16)3-4-18-6-9-22-21(14-18)15-24(27)23(25(22)28)10-11-26(29,30)31/h5-6,8-9,13-16H,2,7,12H2,1H3
InChIKeyDZXKOEJHYRJGRE-UHFFFAOYSA-N
XLogP6.56
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.41
LogP ≤ 56.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

6-[2-[5,7-difluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]ethynyl]naphthalen-2-ol
CID 138459111
2-[2-[5,7-difluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]ethynyl]pyridine
CID 138459115
6-[3,5-difluoro-4-(3,3,3-trifluoroprop-1-ynyl)phenyl]-5,7-difluoro-2-methyl-1,2,3,4-tetrahydronaphthalene
CID 143726931
1,3-difluoro-6-[[4-(4-methylcyclohexen-1-yl)phenyl]sulfanylmethyl]-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene
CID 138468701
1-[[5,7-difluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]oxy-difluoromethyl]-4-(4-methylcyclohexyl)-2,6,7-trioxabicyclo[2.2.2]octane
CID 138458220
2-[[5,7-difluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]oxy-difluoromethyl]-1,3-difluoro-6-(4-methylcyclohexen-1-yl)naphthalene
CID 138468125
6-[[2,6-difluoro-4-[(4-methylcyclohexyl)methoxy]phenyl]-difluoromethoxy]-1,3-difluoro-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene
CID 138468367
2-[4-[2-[5,7-difluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]ethyl]-3,5-difluorophenyl]-5-methyloxane
CID 138468518
5-methyl-2-[6-[2-[4,5,7-trifluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]ethynyl]naphthalen-2-yl]oxane
CID 138468510
6-[(E)-1,2-difluoro-2-naphthalen-2-ylethenyl]-1,3-difluoro-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene
CID 138458918
6-[4-(cyclohexen-1-yl)phenyl]-1,3-difluoro-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene
CID 138458482
[6-[5,7-difluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]-3-pyridinyl] 4-methylcyclohexane-1-carboxylate
CID 138458785

Frequently Asked Questions

What is the IUPAC name of 1,3-difluoro-6-[2-(6-methyl-5,6,7,8-tetrahydronaphthalen-2-yl)ethynyl]-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene?
The IUPAC name of 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) is 1,3-difluoro-6-[2-(6-methyl-5,6,7,8-tetrahydronaphthalen-2-yl)ethynyl]-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene.
What is the SMILES notation for 1,3-difluoro-6-[2-(6-methyl-5,6,7,8-tetrahydronaphthalen-2-yl)ethynyl]-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene?
The canonical SMILES for 1,3-difluoro-6-[2-(6-methyl-5,6,7,8-tetrahydronaphthalen-2-yl)ethynyl]-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene is CC1CCc2cc(C#Cc3ccc4c(F)c(C#CC(F)(F)F)c(F)cc4c3)ccc2C1.
What is the InChIKey of 1,3-difluoro-6-[2-(6-methyl-5,6,7,8-tetrahydronaphthalen-2-yl)ethynyl]-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene?
The InChIKey is DZXKOEJHYRJGRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17F5/c1-16-2-7-20-13-17(5-8-19(20)12-16)3-4-18-6-9-22-21(14-18)15-24(27)23(25(22)28)10-11-26(29,30)31/h5-6,8-9,13-16H,2,7,12H2,1H3.
What are the key properties of 1,3-difluoro-6-[2-(6-methyl-5,6,7,8-tetrahydronaphthalen-2-yl)ethynyl]-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene?
1,3-difluoro-6-[2-(6-methyl-5,6,7,8-tetrahydronaphthalen-2-yl)ethynyl]-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene has a molecular weight of 424.41 g/mol, XLogP of 6.56, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-difluoro-6-[2-(6-methyl-5,6,7,8-tetrahydronaphthalen-2-yl)ethynyl]-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene is sourced from PubChem (CID 138468605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).