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

C22H13F8NO — CID 138458923

IUPAC2-[difluoro-[4,5,7-trifluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]oxymethyl]-5-propylpyridine
SMILESCCCc1ccc(C(F)(F)Oc2cc(F)c3c(F)c(C#CC(F)(F)F)c(F)cc3c2)nc1
InChIInChI=1S/C22H13F8NO/c1-2-3-12-4-5-18(31-11-12)22(29,30)32-14-8-13-9-16(23)15(6-7-21(26,27)28)20(25)19(13)17(24)10-14/h4-5,8-11H,2-3H2,1H3
InChIKeyHREWKJXWNGUXAX-UHFFFAOYSA-N
MW459.34 g/mol
LogP6.65
Rot. Bonds5

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

2-[difluoro-[4,5,7-trifluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]oxymethyl]-5-propylpyridine (PubChem CID 138458923) has the molecular formula C22H13F8NO and a molecular weight of 459.34 g/mol. Its IUPAC name is 2-[difluoro-[4,5,7-trifluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]oxymethyl]-5-propylpyridine.

Molecular Properties

Compound Name2-[difluoro-[4,5,7-trifluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]oxymethyl]-5-propylpyridine
PubChem CID138458923
Molecular FormulaC22H13F8NO
Molecular Weight459.34 g/mol
Exact Mass459.09
IUPAC Name2-[difluoro-[4,5,7-trifluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]oxymethyl]-5-propylpyridine
SMILESCCCc1ccc(C(F)(F)Oc2cc(F)c3c(F)c(C#CC(F)(F)F)c(F)cc3c2)nc1
InChIInChI=1S/C22H13F8NO/c1-2-3-12-4-5-18(31-11-12)22(29,30)32-14-8-13-9-16(23)15(6-7-21(26,27)28)20(25)19(13)17(24)10-14/h4-5,8-11H,2-3H2,1H3
InChIKeyHREWKJXWNGUXAX-UHFFFAOYSA-N
XLogP6.65
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.34
LogP ≤ 56.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-[[2,6-difluoro-4-[2-fluoro-4-(4-methylphenyl)phenyl]phenyl]-difluoromethoxy]-1,3,8-trifluoro-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene
CID 138468307
6-[[4-[2-[4-(4-butylphenyl)-2-fluoro-6-methylphenyl]ethynyl]-2,6-difluorophenyl]-difluoromethoxy]-1,2,3,8-tetrafluoronaphthalene
CID 134371233
6-butyl-2-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-5-fluoro-2-methylphenyl]ethynyl]-1,3,8-trifluoronaphthalene
CID 134371185
2-[4-[4-[difluoro-[4,5,7-trifluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]oxymethyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-methyl-1,3-dioxane
CID 138468147
6-[difluoro-[4-(6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexyl]methoxy]-1,3,8-trifluoro-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene
CID 138468331
2-[4-[4-[3,5-difluoro-4-(3,3,3-trifluoroprop-1-ynyl)phenyl]-3,5-difluorophenyl]-3,5-difluorophenyl]-5-propylpyrimidine
CID 59247301
5-butyl-2-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]ethynyl]pyridine
CID 129036375
5-propyl-2-(trifluoromethyl)pyridine
CID 23544356
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
5-[2-(4-methylphenyl)ethynyl]-2-[4,5,7-trifluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]pyridine
CID 138458308
6-[2-[2,6-difluoro-4-[2-(2-fluorophenyl)ethyl]phenyl]ethyl]-1,3,8-trifluoro-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene
CID 138459205
2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-(4-propylphenyl)benzene
CID 20654145

Frequently Asked Questions

What is the IUPAC name of 2-[difluoro-[4,5,7-trifluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]oxymethyl]-5-propylpyridine?
The IUPAC name of 2-[difluoro-[4,5,7-trifluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]oxymethyl]-5-propylpyridine (CID 138458923) is 2-[difluoro-[4,5,7-trifluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]oxymethyl]-5-propylpyridine.
What is the SMILES notation for 2-[difluoro-[4,5,7-trifluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]oxymethyl]-5-propylpyridine?
The canonical SMILES for 2-[difluoro-[4,5,7-trifluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]oxymethyl]-5-propylpyridine is CCCc1ccc(C(F)(F)Oc2cc(F)c3c(F)c(C#CC(F)(F)F)c(F)cc3c2)nc1.
What is the InChIKey of 2-[difluoro-[4,5,7-trifluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]oxymethyl]-5-propylpyridine?
The InChIKey is HREWKJXWNGUXAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13F8NO/c1-2-3-12-4-5-18(31-11-12)22(29,30)32-14-8-13-9-16(23)15(6-7-21(26,27)28)20(25)19(13)17(24)10-14/h4-5,8-11H,2-3H2,1H3.
What are the key properties of 2-[difluoro-[4,5,7-trifluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]oxymethyl]-5-propylpyridine?
2-[difluoro-[4,5,7-trifluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]oxymethyl]-5-propylpyridine has a molecular weight of 459.34 g/mol, XLogP of 6.65, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[difluoro-[4,5,7-trifluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]oxymethyl]-5-propylpyridine is sourced from PubChem (CID 138458923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).