2-benzyl-1-[2-benzyl-3-[difluoro-[4-(2-fluoro-4-propylphenyl)phenyl]methyl]-4-(2,2,2-trifluoroethoxymethyl)phenoxy]-3-[difluoro-[4-(2-fluoro-4-propylphenyl)phenyl]methyl]-4-(2,2,2-trifluoroethoxymethyl)benzene

C64H54F12O3 — CID 139813634

IUPAC2-benzyl-1-[2-benzyl-3-[difluoro-[4-(2-fluoro-4-propylphenyl)phenyl]methyl]-4-(2,2,2-trifluoroethoxymethyl)phenoxy]-3-[difluoro-[4-(2-fluoro-4-propylphenyl)phenyl]methyl]-4-(2,2,2-trifluoroethoxymethyl)benzene
SMILESCCCc1ccc(-c2ccc(C(F)(F)c3c(COCC(F)(F)F)ccc(Oc4ccc(COCC(F)(F)F)c(C(F)(F)c5ccc(-c6ccc(CCC)cc6F)cc5)c4Cc4ccccc4)c3Cc3ccccc3)cc2)c(F)c1
InChIInChI=1S/C64H54F12O3/c1-3-11-41-17-29-51(55(65)35-41)45-19-25-49(26-20-45)63(73,74)59-47(37-77-39-61(67,68)69)23-31-57(53(59)33-43-13-7-5-8-14-43)79-58-32-24-48(38-78-40-62(70,71)72)60(54(58)34-44-15-9-6-10-16-44)64(75,76)50-27-21-46(22-28-50)52-30-18-42(12-4-2)36-56(52)66/h5-10,13-32,35-36H,3-4,11-12,33-34,37-40H2,1-2H3
InChIKeyVRQXKJYEHNFKHD-UHFFFAOYSA-N
MW1099.11 g/mol
LogP18.62
Rot. Bonds22

About 2-benzyl-1-[2-benzyl-3-[difluoro-[4-(2-fluoro-4-propylphenyl)phenyl]methyl]-4-(2,2,2-trifluoroethoxymethyl)phenoxy]-3-[difluoro-[4-(2-fluoro-4-propylphenyl)phenyl]methyl]-4-(2,2,2-trifluoroethoxymethyl)benzene

2-benzyl-1-[2-benzyl-3-[difluoro-[4-(2-fluoro-4-propylphenyl)phenyl]methyl]-4-(2,2,2-trifluoroethoxymethyl)phenoxy]-3-[difluoro-[4-(2-fluoro-4-propylphenyl)phenyl]methyl]-4-(2,2,2-trifluoroethoxymethyl)benzene (PubChem CID 139813634) has the molecular formula C64H54F12O3 and a molecular weight of 1099.11 g/mol. Its IUPAC name is 2-benzyl-1-[2-benzyl-3-[difluoro-[4-(2-fluoro-4-propylphenyl)phenyl]methyl]-4-(2,2,2-trifluoroethoxymethyl)phenoxy]-3-[difluoro-[4-(2-fluoro-4-propylphenyl)phenyl]methyl]-4-(2,2,2-trifluoroethoxymethyl)benzene.

Molecular Properties

Compound Name2-benzyl-1-[2-benzyl-3-[difluoro-[4-(2-fluoro-4-propylphenyl)phenyl]methyl]-4-(2,2,2-trifluoroethoxymethyl)phenoxy]-3-[difluoro-[4-(2-fluoro-4-propylphenyl)phenyl]methyl]-4-(2,2,2-trifluoroethoxymethyl)benzene
PubChem CID139813634
Molecular FormulaC64H54F12O3
Molecular Weight1099.11 g/mol
Exact Mass1098.39
IUPAC Name2-benzyl-1-[2-benzyl-3-[difluoro-[4-(2-fluoro-4-propylphenyl)phenyl]methyl]-4-(2,2,2-trifluoroethoxymethyl)phenoxy]-3-[difluoro-[4-(2-fluoro-4-propylphenyl)phenyl]methyl]-4-(2,2,2-trifluoroethoxymethyl)benzene
SMILESCCCc1ccc(-c2ccc(C(F)(F)c3c(COCC(F)(F)F)ccc(Oc4ccc(COCC(F)(F)F)c(C(F)(F)c5ccc(-c6ccc(CCC)cc6F)cc5)c4Cc4ccccc4)c3Cc3ccccc3)cc2)c(F)c1
InChIInChI=1S/C64H54F12O3/c1-3-11-41-17-29-51(55(65)35-41)45-19-25-49(26-20-45)63(73,74)59-47(37-77-39-61(67,68)69)23-31-57(53(59)33-43-13-7-5-8-14-43)79-58-32-24-48(38-78-40-62(70,71)72)60(54(58)34-44-15-9-6-10-16-44)64(75,76)50-27-21-46(22-28-50)52-30-18-42(12-4-2)36-56(52)66/h5-10,13-32,35-36H,3-4,11-12,33-34,37-40H2,1-2H3
InChIKeyVRQXKJYEHNFKHD-UHFFFAOYSA-N
XLogP18.62
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds22
Heavy Atoms79
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001099.11
LogP ≤ 518.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-benzyl-1-[2-benzyl-3-[difluoro-[4-(2-fluoro-4-propylphenyl)phenyl]methyl]-4-(2,2,2-trifluoroethoxymethyl)phenoxy]-3-[difluoro-[4-(2-fluoro-4-propylphenyl)phenyl]methyl]-4-(2,2,2-trifluoroethoxymethyl)benzene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-1-[2-benzyl-3-[difluoro-[4-(2-fluoro-4-propylphenyl)phenyl]methyl]-4-(2,2,2-trifluoroethoxymethyl)phenoxy]-3-[difluoro-[4-(2-fluoro-4-propylphenyl)phenyl]methyl]-4-(2,2,2-trifluoroethoxymethyl)benzene?
The IUPAC name of 2-benzyl-1-[2-benzyl-3-[difluoro-[4-(2-fluoro-4-propylphenyl)phenyl]methyl]-4-(2,2,2-trifluoroethoxymethyl)phenoxy]-3-[difluoro-[4-(2-fluoro-4-propylphenyl)phenyl]methyl]-4-(2,2,2-trifluoroethoxymethyl)benzene (CID 139813634) is 2-benzyl-1-[2-benzyl-3-[difluoro-[4-(2-fluoro-4-propylphenyl)phenyl]methyl]-4-(2,2,2-trifluoroethoxymethyl)phenoxy]-3-[difluoro-[4-(2-fluoro-4-propylphenyl)phenyl]methyl]-4-(2,2,2-trifluoroethoxymethyl)benzene.
What is the SMILES notation for 2-benzyl-1-[2-benzyl-3-[difluoro-[4-(2-fluoro-4-propylphenyl)phenyl]methyl]-4-(2,2,2-trifluoroethoxymethyl)phenoxy]-3-[difluoro-[4-(2-fluoro-4-propylphenyl)phenyl]methyl]-4-(2,2,2-trifluoroethoxymethyl)benzene?
The canonical SMILES for 2-benzyl-1-[2-benzyl-3-[difluoro-[4-(2-fluoro-4-propylphenyl)phenyl]methyl]-4-(2,2,2-trifluoroethoxymethyl)phenoxy]-3-[difluoro-[4-(2-fluoro-4-propylphenyl)phenyl]methyl]-4-(2,2,2-trifluoroethoxymethyl)benzene is CCCc1ccc(-c2ccc(C(F)(F)c3c(COCC(F)(F)F)ccc(Oc4ccc(COCC(F)(F)F)c(C(F)(F)c5ccc(-c6ccc(CCC)cc6F)cc5)c4Cc4ccccc4)c3Cc3ccccc3)cc2)c(F)c1.
What is the InChIKey of 2-benzyl-1-[2-benzyl-3-[difluoro-[4-(2-fluoro-4-propylphenyl)phenyl]methyl]-4-(2,2,2-trifluoroethoxymethyl)phenoxy]-3-[difluoro-[4-(2-fluoro-4-propylphenyl)phenyl]methyl]-4-(2,2,2-trifluoroethoxymethyl)benzene?
The InChIKey is VRQXKJYEHNFKHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H54F12O3/c1-3-11-41-17-29-51(55(65)35-41)45-19-25-49(26-20-45)63(73,74)59-47(37-77-39-61(67,68)69)23-31-57(53(59)33-43-13-7-5-8-14-43)79-58-32-24-48(38-78-40-62(70,71)72)60(54(58)34-44-15-9-6-10-16-44)64(75,76)50-27-21-46(22-28-50)52-30-18-42(12-4-2)36-56(52)66/h5-10,13-32,35-36H,3-4,11-12,33-34,37-40H2,1-2H3.
What are the key properties of 2-benzyl-1-[2-benzyl-3-[difluoro-[4-(2-fluoro-4-propylphenyl)phenyl]methyl]-4-(2,2,2-trifluoroethoxymethyl)phenoxy]-3-[difluoro-[4-(2-fluoro-4-propylphenyl)phenyl]methyl]-4-(2,2,2-trifluoroethoxymethyl)benzene?
2-benzyl-1-[2-benzyl-3-[difluoro-[4-(2-fluoro-4-propylphenyl)phenyl]methyl]-4-(2,2,2-trifluoroethoxymethyl)phenoxy]-3-[difluoro-[4-(2-fluoro-4-propylphenyl)phenyl]methyl]-4-(2,2,2-trifluoroethoxymethyl)benzene has a molecular weight of 1099.11 g/mol, XLogP of 18.62, 22 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-1-[2-benzyl-3-[difluoro-[4-(2-fluoro-4-propylphenyl)phenyl]methyl]-4-(2,2,2-trifluoroethoxymethyl)phenoxy]-3-[difluoro-[4-(2-fluoro-4-propylphenyl)phenyl]methyl]-4-(2,2,2-trifluoroethoxymethyl)benzene is sourced from PubChem (CID 139813634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).