6-[2-[5,7-difluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]ethynyl]naphthalen-2-ol

C25H11F5O — CID 138459111

IUPAC6-[2-[5,7-difluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]ethynyl]naphthalen-2-ol
SMILESOc1ccc2cc(C#Cc3ccc4c(F)c(C#CC(F)(F)F)c(F)cc4c3)ccc2c1
InChIInChI=1S/C25H11F5O/c26-23-14-19-12-16(4-8-21(19)24(27)22(23)9-10-25(28,29)30)2-1-15-3-5-18-13-20(31)7-6-17(18)11-15/h3-8,11-14,31H
InChIKeyTZWDKZYNFHXJKI-UHFFFAOYSA-N
MW422.35 g/mol
LogP6.29
Rot. Bonds

About 6-[2-[5,7-difluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]ethynyl]naphthalen-2-ol

6-[2-[5,7-difluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]ethynyl]naphthalen-2-ol (PubChem CID 138459111) has the molecular formula C25H11F5O and a molecular weight of 422.35 g/mol. Its IUPAC name is 6-[2-[5,7-difluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]ethynyl]naphthalen-2-ol.

Molecular Properties

Compound Name6-[2-[5,7-difluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]ethynyl]naphthalen-2-ol
PubChem CID138459111
Molecular FormulaC25H11F5O
Molecular Weight422.35 g/mol
Exact Mass422.07
IUPAC Name6-[2-[5,7-difluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]ethynyl]naphthalen-2-ol
SMILESOc1ccc2cc(C#Cc3ccc4c(F)c(C#CC(F)(F)F)c(F)cc4c3)ccc2c1
InChIInChI=1S/C25H11F5O/c26-23-14-19-12-16(4-8-21(19)24(27)22(23)9-10-25(28,29)30)2-1-15-3-5-18-13-20(31)7-6-17(18)11-15/h3-8,11-14,31H
InChIKeyTZWDKZYNFHXJKI-UHFFFAOYSA-N
XLogP6.29
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.35
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[5,7-difluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]ethynyl]pyridine
CID 138459115
6-[(E)-1,2-difluoro-2-naphthalen-2-ylethenyl]-1,3-difluoro-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene
CID 138458918
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
6-[[2,6-difluoro-4-[2-[2-fluoro-4-[2-(2-fluorophenyl)ethynyl]phenyl]ethynyl]phenyl]-difluoromethoxy]-1,3-difluoro-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene
CID 138459065
6-[4-(cyclohexen-1-yl)phenyl]-1,3-difluoro-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene
CID 138458482
6-[4-[[2,6-difluoro-4-[2-(2-fluorophenyl)ethynyl]phenyl]-difluoromethoxy]-2-fluorophenyl]-1,3-difluoro-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene
CID 138459210
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-[2-[4-[2-(2,6-difluoro-4-methylphenyl)ethynyl]phenyl]ethynyl]-1,2,3-trifluoronaphthalene
CID 139858728
6-[[2,6-difluoro-4-[2-fluoro-4-[2-(2-fluoro-4,6-dimethylphenyl)ethynyl]phenyl]phenyl]-difluoromethoxy]-2-[3,5-difluoro-4-(3,3,3-trifluoroprop-1-ynyl)phenyl]-1,3-difluoronaphthalene
CID 134376503
6-[[4-(4-ethenylphenyl)phenyl]-difluoromethoxy]-1,3-difluoro-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene
CID 162572499
6-[2-[4-(4-butoxyphenyl)-2,6-difluorophenyl]ethyl]-1,3-difluoro-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene
CID 145389485
2-[4-[2-[4-[[5,7-difluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]oxy-difluoromethyl]-3,5-difluorophenyl]ethynyl]-3-fluorophenyl]-5-methylpyrimidine
CID 138468168

Frequently Asked Questions

What is the IUPAC name of 6-[2-[5,7-difluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]ethynyl]naphthalen-2-ol?
The IUPAC name of 6-[2-[5,7-difluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]ethynyl]naphthalen-2-ol (CID 138459111) is 6-[2-[5,7-difluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]ethynyl]naphthalen-2-ol.
What is the SMILES notation for 6-[2-[5,7-difluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]ethynyl]naphthalen-2-ol?
The canonical SMILES for 6-[2-[5,7-difluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]ethynyl]naphthalen-2-ol is Oc1ccc2cc(C#Cc3ccc4c(F)c(C#CC(F)(F)F)c(F)cc4c3)ccc2c1.
What is the InChIKey of 6-[2-[5,7-difluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]ethynyl]naphthalen-2-ol?
The InChIKey is TZWDKZYNFHXJKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H11F5O/c26-23-14-19-12-16(4-8-21(19)24(27)22(23)9-10-25(28,29)30)2-1-15-3-5-18-13-20(31)7-6-17(18)11-15/h3-8,11-14,31H.
What are the key properties of 6-[2-[5,7-difluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]ethynyl]naphthalen-2-ol?
6-[2-[5,7-difluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]ethynyl]naphthalen-2-ol has a molecular weight of 422.35 g/mol, XLogP of 6.29, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[5,7-difluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]ethynyl]naphthalen-2-ol is sourced from PubChem (CID 138459111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).