2-[6-[4-[difluoro-[4,5,7-trifluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]oxymethyl]-3,5-difluorophenyl]-5,7-difluoronaphthalen-2-yl]pyridine

C35H13F12NO — CID 138459055

IUPAC2-[6-[4-[difluoro-[4,5,7-trifluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]oxymethyl]-3,5-difluorophenyl]-5,7-difluoronaphthalen-2-yl]pyridine
SMILESFc1cc2cc(OC(F)(F)c3c(F)cc(-c4c(F)cc5cc(-c6ccccn6)ccc5c4F)cc3F)cc(F)c2c(F)c1C#CC(F)(F)F
InChIInChI=1S/C35H13F12NO/c36-23-12-18-10-20(15-25(38)29(18)33(42)22(23)6-7-34(43,44)45)49-35(46,47)31-26(39)13-19(14-27(31)40)30-24(37)11-17-9-16(4-5-21(17)32(30)41)28-3-1-2-8-48-28/h1-5,8-15H
InChIKeyDJXFKBNEEGENFS-UHFFFAOYSA-N
MW691.47 g/mol
LogP10.74
Rot. Bonds5

About 2-[6-[4-[difluoro-[4,5,7-trifluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]oxymethyl]-3,5-difluorophenyl]-5,7-difluoronaphthalen-2-yl]pyridine

2-[6-[4-[difluoro-[4,5,7-trifluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]oxymethyl]-3,5-difluorophenyl]-5,7-difluoronaphthalen-2-yl]pyridine (PubChem CID 138459055) has the molecular formula C35H13F12NO and a molecular weight of 691.47 g/mol. Its IUPAC name is 2-[6-[4-[difluoro-[4,5,7-trifluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]oxymethyl]-3,5-difluorophenyl]-5,7-difluoronaphthalen-2-yl]pyridine.

Molecular Properties

Compound Name2-[6-[4-[difluoro-[4,5,7-trifluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]oxymethyl]-3,5-difluorophenyl]-5,7-difluoronaphthalen-2-yl]pyridine
PubChem CID138459055
Molecular FormulaC35H13F12NO
Molecular Weight691.47 g/mol
Exact Mass691.08
IUPAC Name2-[6-[4-[difluoro-[4,5,7-trifluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]oxymethyl]-3,5-difluorophenyl]-5,7-difluoronaphthalen-2-yl]pyridine
SMILESFc1cc2cc(OC(F)(F)c3c(F)cc(-c4c(F)cc5cc(-c6ccccn6)ccc5c4F)cc3F)cc(F)c2c(F)c1C#CC(F)(F)F
InChIInChI=1S/C35H13F12NO/c36-23-12-18-10-20(15-25(38)29(18)33(42)22(23)6-7-34(43,44)45)49-35(46,47)31-26(39)13-19(14-27(31)40)30-24(37)11-17-9-16(4-5-21(17)32(30)41)28-3-1-2-8-48-28/h1-5,8-15H
InChIKeyDJXFKBNEEGENFS-UHFFFAOYSA-N
XLogP10.74
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.47
LogP ≤ 510.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[6-[4-[difluoro-[4,5,7-trifluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]oxymethyl]-3,5-difluorophenyl]-5,7-difluoronaphthalen-2-yl]pyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[4-[difluoro-[4,5,7-trifluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]oxymethyl]-3,5-difluorophenyl]-5,7-difluoronaphthalen-2-yl]pyridine?
The IUPAC name of 2-[6-[4-[difluoro-[4,5,7-trifluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]oxymethyl]-3,5-difluorophenyl]-5,7-difluoronaphthalen-2-yl]pyridine (CID 138459055) is 2-[6-[4-[difluoro-[4,5,7-trifluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]oxymethyl]-3,5-difluorophenyl]-5,7-difluoronaphthalen-2-yl]pyridine.
What is the SMILES notation for 2-[6-[4-[difluoro-[4,5,7-trifluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]oxymethyl]-3,5-difluorophenyl]-5,7-difluoronaphthalen-2-yl]pyridine?
The canonical SMILES for 2-[6-[4-[difluoro-[4,5,7-trifluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]oxymethyl]-3,5-difluorophenyl]-5,7-difluoronaphthalen-2-yl]pyridine is Fc1cc2cc(OC(F)(F)c3c(F)cc(-c4c(F)cc5cc(-c6ccccn6)ccc5c4F)cc3F)cc(F)c2c(F)c1C#CC(F)(F)F.
What is the InChIKey of 2-[6-[4-[difluoro-[4,5,7-trifluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]oxymethyl]-3,5-difluorophenyl]-5,7-difluoronaphthalen-2-yl]pyridine?
The InChIKey is DJXFKBNEEGENFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H13F12NO/c36-23-12-18-10-20(15-25(38)29(18)33(42)22(23)6-7-34(43,44)45)49-35(46,47)31-26(39)13-19(14-27(31)40)30-24(37)11-17-9-16(4-5-21(17)32(30)41)28-3-1-2-8-48-28/h1-5,8-15H.
What are the key properties of 2-[6-[4-[difluoro-[4,5,7-trifluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]oxymethyl]-3,5-difluorophenyl]-5,7-difluoronaphthalen-2-yl]pyridine?
2-[6-[4-[difluoro-[4,5,7-trifluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]oxymethyl]-3,5-difluorophenyl]-5,7-difluoronaphthalen-2-yl]pyridine has a molecular weight of 691.47 g/mol, XLogP of 10.74, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[4-[difluoro-[4,5,7-trifluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]oxymethyl]-3,5-difluorophenyl]-5,7-difluoronaphthalen-2-yl]pyridine is sourced from PubChem (CID 138459055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).