2-[4-[4-[4-[difluoro(trifluoromethoxy)methyl]-3,5-difluorophenyl]-3,5-difluorophenyl]-3,5-difluorophenyl]-6-propylnaphthalene

C33H19F11O — CID 90179625

IUPAC2-[4-[4-[4-[difluoro(trifluoromethoxy)methyl]-3,5-difluorophenyl]-3,5-difluorophenyl]-3,5-difluorophenyl]-6-propylnaphthalene
SMILESCCCc1ccc2cc(-c3cc(F)c(-c4cc(F)c(-c5cc(F)c(C(F)(F)OC(F)(F)F)c(F)c5)c(F)c4)c(F)c3)ccc2c1
InChIInChI=1S/C33H19F11O/c1-2-3-16-4-5-18-9-19(7-6-17(18)8-16)20-10-23(34)29(24(35)11-20)21-12-25(36)30(26(37)13-21)22-14-27(38)31(28(39)15-22)32(40,41)45-33(42,43)44/h4-15H,2-3H2,1H3
InChIKeyREGYYHIDUXCJJJ-UHFFFAOYSA-N
MW640.49 g/mol
LogP11.21
Rot. Bonds7

About 2-[4-[4-[4-[difluoro(trifluoromethoxy)methyl]-3,5-difluorophenyl]-3,5-difluorophenyl]-3,5-difluorophenyl]-6-propylnaphthalene

2-[4-[4-[4-[difluoro(trifluoromethoxy)methyl]-3,5-difluorophenyl]-3,5-difluorophenyl]-3,5-difluorophenyl]-6-propylnaphthalene (PubChem CID 90179625) has the molecular formula C33H19F11O and a molecular weight of 640.49 g/mol. Its IUPAC name is 2-[4-[4-[4-[difluoro(trifluoromethoxy)methyl]-3,5-difluorophenyl]-3,5-difluorophenyl]-3,5-difluorophenyl]-6-propylnaphthalene.

Molecular Properties

Compound Name2-[4-[4-[4-[difluoro(trifluoromethoxy)methyl]-3,5-difluorophenyl]-3,5-difluorophenyl]-3,5-difluorophenyl]-6-propylnaphthalene
PubChem CID90179625
Molecular FormulaC33H19F11O
Molecular Weight640.49 g/mol
Exact Mass640.13
IUPAC Name2-[4-[4-[4-[difluoro(trifluoromethoxy)methyl]-3,5-difluorophenyl]-3,5-difluorophenyl]-3,5-difluorophenyl]-6-propylnaphthalene
SMILESCCCc1ccc2cc(-c3cc(F)c(-c4cc(F)c(-c5cc(F)c(C(F)(F)OC(F)(F)F)c(F)c5)c(F)c4)c(F)c3)ccc2c1
InChIInChI=1S/C33H19F11O/c1-2-3-16-4-5-18-9-19(7-6-17(18)8-16)20-10-23(34)29(24(35)11-20)21-12-25(36)30(26(37)13-21)22-14-27(38)31(28(39)15-22)32(40,41)45-33(42,43)44/h4-15H,2-3H2,1H3
InChIKeyREGYYHIDUXCJJJ-UHFFFAOYSA-N
XLogP11.21
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.49
LogP ≤ 511.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-[4-[[4-[[4-[difluoro(trifluoromethoxy)methyl]-3,5-difluorophenoxy]-difluoromethyl]-3,5-difluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]-6-propylnaphthalene
CID 90180205
2-[difluoro(trifluoromethoxy)methyl]-1,3-difluoro-5-(4-propylphenyl)benzene
CID 90179440
2-[4-[[4-[difluoro(trifluoromethoxy)methyl]-3,5-difluorophenoxy]-difluoromethyl]phenyl]-6-propylnaphthalene
CID 90180260
5-[difluoro-[2-fluoro-4-[4-(4-propylphenyl)phenyl]phenyl]methoxy]-2-[4-[difluoro(trifluoromethoxy)methyl]-3,5-difluorophenyl]-1,3-difluorobenzene
CID 90180139
5-[difluoro-[4-(4-propylphenyl)phenyl]methoxy]-2-[4-[difluoro(trifluoromethoxy)methyl]-3,5-difluorophenyl]-1,3-difluorobenzene
CID 90180290
2-[difluoro(trifluoromethoxy)methyl]-1,3-difluoro-5-[2-(4-propylphenyl)ethyl]benzene
CID 90179530
5-[difluoro-(2-fluoro-4-propylphenyl)methoxy]-2-[4-[difluoro(trifluoromethoxy)methyl]-3-fluorophenyl]-1,3-difluorobenzene
CID 90179489
5-[[4-[difluoro-[4-(4-propylphenyl)phenyl]methoxy]phenyl]-difluoromethoxy]-2-[difluoro(trifluoromethoxy)methyl]-1,3-difluorobenzene
CID 90180015
2-[[4-(3,4-difluorophenyl)-3,5-difluorophenoxy]-difluoromethyl]-1,3-difluoro-5-(2-fluoro-4-propylphenyl)benzene
CID 153438755
2-[2-[4-[4-[difluoro(trifluoromethoxy)methyl]-3,5-difluorophenyl]-3,5-difluorophenyl]ethyl]-1,3-difluoro-5-[4-[(E)-pent-3-enyl]phenyl]benzene
CID 90180081
2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-(4-propylphenyl)benzene
CID 20654145
2-propyl-7-(3,4,5-trifluorophenyl)phenanthrene
CID 22044943

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[4-[difluoro(trifluoromethoxy)methyl]-3,5-difluorophenyl]-3,5-difluorophenyl]-3,5-difluorophenyl]-6-propylnaphthalene?
The IUPAC name of 2-[4-[4-[4-[difluoro(trifluoromethoxy)methyl]-3,5-difluorophenyl]-3,5-difluorophenyl]-3,5-difluorophenyl]-6-propylnaphthalene (CID 90179625) is 2-[4-[4-[4-[difluoro(trifluoromethoxy)methyl]-3,5-difluorophenyl]-3,5-difluorophenyl]-3,5-difluorophenyl]-6-propylnaphthalene.
What is the SMILES notation for 2-[4-[4-[4-[difluoro(trifluoromethoxy)methyl]-3,5-difluorophenyl]-3,5-difluorophenyl]-3,5-difluorophenyl]-6-propylnaphthalene?
The canonical SMILES for 2-[4-[4-[4-[difluoro(trifluoromethoxy)methyl]-3,5-difluorophenyl]-3,5-difluorophenyl]-3,5-difluorophenyl]-6-propylnaphthalene is CCCc1ccc2cc(-c3cc(F)c(-c4cc(F)c(-c5cc(F)c(C(F)(F)OC(F)(F)F)c(F)c5)c(F)c4)c(F)c3)ccc2c1.
What is the InChIKey of 2-[4-[4-[4-[difluoro(trifluoromethoxy)methyl]-3,5-difluorophenyl]-3,5-difluorophenyl]-3,5-difluorophenyl]-6-propylnaphthalene?
The InChIKey is REGYYHIDUXCJJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H19F11O/c1-2-3-16-4-5-18-9-19(7-6-17(18)8-16)20-10-23(34)29(24(35)11-20)21-12-25(36)30(26(37)13-21)22-14-27(38)31(28(39)15-22)32(40,41)45-33(42,43)44/h4-15H,2-3H2,1H3.
What are the key properties of 2-[4-[4-[4-[difluoro(trifluoromethoxy)methyl]-3,5-difluorophenyl]-3,5-difluorophenyl]-3,5-difluorophenyl]-6-propylnaphthalene?
2-[4-[4-[4-[difluoro(trifluoromethoxy)methyl]-3,5-difluorophenyl]-3,5-difluorophenyl]-3,5-difluorophenyl]-6-propylnaphthalene has a molecular weight of 640.49 g/mol, XLogP of 11.21, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[4-[difluoro(trifluoromethoxy)methyl]-3,5-difluorophenyl]-3,5-difluorophenyl]-3,5-difluorophenyl]-6-propylnaphthalene is sourced from PubChem (CID 90179625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).