6-butyl-2-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-5-fluoro-2-methylphenyl]ethynyl]-1,3,8-trifluoronaphthalene

C30H19F9O — CID 134371185

IUPAC6-butyl-2-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-5-fluoro-2-methylphenyl]ethynyl]-1,3,8-trifluoronaphthalene
SMILESCCCCc1cc(F)c2c(F)c(C#Cc3cc(F)c(C(F)(F)Oc4cc(F)c(F)c(F)c4)cc3C)c(F)cc2c1
InChIInChI=1S/C30H19F9O/c1-3-4-5-16-9-18-12-22(31)20(28(36)27(18)24(33)10-16)7-6-17-11-23(32)21(8-15(17)2)30(38,39)40-19-13-25(34)29(37)26(35)14-19/h8-14H,3-5H2,1-2H3
InChIKeyDIGOEGWIZDPSTC-UHFFFAOYSA-N
MW566.46 g/mol
LogP8.99
Rot. Bonds6

About 6-butyl-2-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-5-fluoro-2-methylphenyl]ethynyl]-1,3,8-trifluoronaphthalene

6-butyl-2-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-5-fluoro-2-methylphenyl]ethynyl]-1,3,8-trifluoronaphthalene (PubChem CID 134371185) has the molecular formula C30H19F9O and a molecular weight of 566.46 g/mol. Its IUPAC name is 6-butyl-2-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-5-fluoro-2-methylphenyl]ethynyl]-1,3,8-trifluoronaphthalene.

Molecular Properties

Compound Name6-butyl-2-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-5-fluoro-2-methylphenyl]ethynyl]-1,3,8-trifluoronaphthalene
PubChem CID134371185
Molecular FormulaC30H19F9O
Molecular Weight566.46 g/mol
Exact Mass566.13
IUPAC Name6-butyl-2-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-5-fluoro-2-methylphenyl]ethynyl]-1,3,8-trifluoronaphthalene
SMILESCCCCc1cc(F)c2c(F)c(C#Cc3cc(F)c(C(F)(F)Oc4cc(F)c(F)c(F)c4)cc3C)c(F)cc2c1
InChIInChI=1S/C30H19F9O/c1-3-4-5-16-9-18-12-22(31)20(28(36)27(18)24(33)10-16)7-6-17-11-23(32)21(8-15(17)2)30(38,39)40-19-13-25(34)29(37)26(35)14-19/h8-14H,3-5H2,1-2H3
InChIKeyDIGOEGWIZDPSTC-UHFFFAOYSA-N
XLogP8.99
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.46
LogP ≤ 58.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-[2-[4-[[3,5-difluoro-4-(3,4,5-trifluorophenyl)phenoxy]-difluoromethyl]-5-fluoro-2-methylphenyl]ethynyl]-1,3,8-trifluoro-6-(4-methylphenyl)naphthalene
CID 134377856
2-[2-[4-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3-fluorophenyl]ethynyl]-3,5-difluorophenyl]ethynyl]-1,3-difluoro-5-pentylbenzene
CID 129037506
6-[[4-[4-[2-[4-(4-butylphenyl)-2-fluorophenyl]ethynyl]-2-fluoro-5-methylphenyl]-2,6-difluorophenyl]-difluoromethoxy]-1,2,3,8-tetrafluoronaphthalene
CID 134371374
6-[[4-[2-[4-(4-butylphenyl)-2-fluoro-6-methylphenyl]ethynyl]-2,6-difluorophenyl]-difluoromethoxy]-1,2,3,8-tetrafluoronaphthalene
CID 134371233
5-[[4-[2-[4-[2-(4-butyl-2-fluorophenyl)ethynyl]-2-fluorophenyl]ethynyl]-2-fluorophenyl]-difluoromethoxy]-1,2,3-trifluorobenzene
CID 129037507
5-[difluoro-(2-fluoro-4-pentylphenyl)methoxy]-1,2,3-trifluorobenzene
CID 54461993
2-[4-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]ethynyl]-3-fluoro-5-methylphenyl]-6-pentylnaphthalene
CID 134371231
1-[2-[4-(4-butyl-2-fluorophenyl)phenyl]ethynyl]-4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-5-fluoro-2-methylbenzene
CID 134371371
2-[2-[4-[[4-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethynyl]-3,5-difluorophenoxy]-difluoromethyl]-3-fluorophenyl]ethynyl]-1,3-difluoro-5-pentylbenzene
CID 129036511
2-[2-[4-[2-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]-3-fluorophenyl]ethynyl]-3,5-difluorophenyl]ethynyl]-1,3-difluoro-5-pentylbenzene
CID 129037152
6-[4-(4-butylphenyl)-2-fluorophenyl]-2-[difluoro-[3-fluoro-5-methoxy-4-[2-(3,4,5-trifluorophenyl)ethynyl]phenoxy]methyl]-1,3,8-trifluoronaphthalene
CID 134371400
2-[difluoro-[4,5,7-trifluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]oxymethyl]-5-propylpyridine
CID 138458923

Frequently Asked Questions

What is the IUPAC name of 6-butyl-2-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-5-fluoro-2-methylphenyl]ethynyl]-1,3,8-trifluoronaphthalene?
The IUPAC name of 6-butyl-2-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-5-fluoro-2-methylphenyl]ethynyl]-1,3,8-trifluoronaphthalene (CID 134371185) is 6-butyl-2-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-5-fluoro-2-methylphenyl]ethynyl]-1,3,8-trifluoronaphthalene.
What is the SMILES notation for 6-butyl-2-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-5-fluoro-2-methylphenyl]ethynyl]-1,3,8-trifluoronaphthalene?
The canonical SMILES for 6-butyl-2-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-5-fluoro-2-methylphenyl]ethynyl]-1,3,8-trifluoronaphthalene is CCCCc1cc(F)c2c(F)c(C#Cc3cc(F)c(C(F)(F)Oc4cc(F)c(F)c(F)c4)cc3C)c(F)cc2c1.
What is the InChIKey of 6-butyl-2-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-5-fluoro-2-methylphenyl]ethynyl]-1,3,8-trifluoronaphthalene?
The InChIKey is DIGOEGWIZDPSTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H19F9O/c1-3-4-5-16-9-18-12-22(31)20(28(36)27(18)24(33)10-16)7-6-17-11-23(32)21(8-15(17)2)30(38,39)40-19-13-25(34)29(37)26(35)14-19/h8-14H,3-5H2,1-2H3.
What are the key properties of 6-butyl-2-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-5-fluoro-2-methylphenyl]ethynyl]-1,3,8-trifluoronaphthalene?
6-butyl-2-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-5-fluoro-2-methylphenyl]ethynyl]-1,3,8-trifluoronaphthalene has a molecular weight of 566.46 g/mol, XLogP of 8.99, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butyl-2-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-5-fluoro-2-methylphenyl]ethynyl]-1,3,8-trifluoronaphthalene is sourced from PubChem (CID 134371185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).