2-[(4-methylphenyl)methyl]-1-[2-[(4-methylphenyl)methyl]-4-(2,2,2-trifluoroethoxymethyl)phenoxy]-4-(2,2,2-trifluoroethoxymethyl)benzene

C34H32F6O3 — CID 139813203

IUPAC2-[(4-methylphenyl)methyl]-1-[2-[(4-methylphenyl)methyl]-4-(2,2,2-trifluoroethoxymethyl)phenoxy]-4-(2,2,2-trifluoroethoxymethyl)benzene
SMILESCc1ccc(Cc2cc(COCC(F)(F)F)ccc2Oc2ccc(COCC(F)(F)F)cc2Cc2ccc(C)cc2)cc1
InChIInChI=1S/C34H32F6O3/c1-23-3-7-25(8-4-23)15-29-17-27(19-41-21-33(35,36)37)11-13-31(29)43-32-14-12-28(20-42-22-34(38,39)40)18-30(32)16-26-9-5-24(2)6-10-26/h3-14,17-18H,15-16,19-22H2,1-2H3
InChIKeyWJRQGXIKDIXIMV-UHFFFAOYSA-N
MW602.62 g/mol
LogP9.44
Rot. Bonds12

About 2-[(4-methylphenyl)methyl]-1-[2-[(4-methylphenyl)methyl]-4-(2,2,2-trifluoroethoxymethyl)phenoxy]-4-(2,2,2-trifluoroethoxymethyl)benzene

2-[(4-methylphenyl)methyl]-1-[2-[(4-methylphenyl)methyl]-4-(2,2,2-trifluoroethoxymethyl)phenoxy]-4-(2,2,2-trifluoroethoxymethyl)benzene (PubChem CID 139813203) has the molecular formula C34H32F6O3 and a molecular weight of 602.62 g/mol. Its IUPAC name is 2-[(4-methylphenyl)methyl]-1-[2-[(4-methylphenyl)methyl]-4-(2,2,2-trifluoroethoxymethyl)phenoxy]-4-(2,2,2-trifluoroethoxymethyl)benzene.

Molecular Properties

Compound Name2-[(4-methylphenyl)methyl]-1-[2-[(4-methylphenyl)methyl]-4-(2,2,2-trifluoroethoxymethyl)phenoxy]-4-(2,2,2-trifluoroethoxymethyl)benzene
PubChem CID139813203
Molecular FormulaC34H32F6O3
Molecular Weight602.62 g/mol
Exact Mass602.23
IUPAC Name2-[(4-methylphenyl)methyl]-1-[2-[(4-methylphenyl)methyl]-4-(2,2,2-trifluoroethoxymethyl)phenoxy]-4-(2,2,2-trifluoroethoxymethyl)benzene
SMILESCc1ccc(Cc2cc(COCC(F)(F)F)ccc2Oc2ccc(COCC(F)(F)F)cc2Cc2ccc(C)cc2)cc1
InChIInChI=1S/C34H32F6O3/c1-23-3-7-25(8-4-23)15-29-17-27(19-41-21-33(35,36)37)11-13-31(29)43-32-14-12-28(20-42-22-34(38,39)40)18-30(32)16-26-9-5-24(2)6-10-26/h3-14,17-18H,15-16,19-22H2,1-2H3
InChIKeyWJRQGXIKDIXIMV-UHFFFAOYSA-N
XLogP9.44
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.62
LogP ≤ 59.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[4-(4-methylcyclohexyl)phenyl]methyl]-1-[2-[[4-(4-methylcyclohexyl)phenyl]methyl]-4-(2,2,2-trifluoroethoxymethyl)phenoxy]-4-(2,2,2-trifluoroethoxymethyl)benzene
CID 139813623
[2-methoxy-5-(2,2,2-trifluoroethoxymethyl)phenyl]boronic acid
CID 54971116
N-methyl-1-[4-(2,2,2-trifluoroethoxymethyl)phenyl]methanamine
CID 62443882
N-methyl-1-[3-(2,2,2-trifluoroethoxymethyl)phenyl]methanamine
CID 62444453
4-methyl-2-propan-2-yl-1-(2,2,2-trifluoroethoxymethyl)benzene
CID 170761957
1,3-dibromo-2-methyl-5-(2,2,2-trifluoroethoxymethyl)benzene
CID 69244188
2-[(4-methylphenyl)methyl]-5-(trifluoromethyl)benzenethiol
CID 67458019
1-methoxy-3-(2,2,2-trifluoroethoxymethyl)benzene
CID 70661162
1-(4-methylphenyl)-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]urea
CID 17486584
1-methyl-4-[[2-[[2-[(4-methylphenyl)methyl]phenyl]methoxymethyl]phenyl]methyl]benzene
CID 67814336
1-ethenyl-3-(2,2,2-trifluoroethoxymethyl)benzene
CID 86122980
1-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111389654

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylphenyl)methyl]-1-[2-[(4-methylphenyl)methyl]-4-(2,2,2-trifluoroethoxymethyl)phenoxy]-4-(2,2,2-trifluoroethoxymethyl)benzene?
The IUPAC name of 2-[(4-methylphenyl)methyl]-1-[2-[(4-methylphenyl)methyl]-4-(2,2,2-trifluoroethoxymethyl)phenoxy]-4-(2,2,2-trifluoroethoxymethyl)benzene (CID 139813203) is 2-[(4-methylphenyl)methyl]-1-[2-[(4-methylphenyl)methyl]-4-(2,2,2-trifluoroethoxymethyl)phenoxy]-4-(2,2,2-trifluoroethoxymethyl)benzene.
What is the SMILES notation for 2-[(4-methylphenyl)methyl]-1-[2-[(4-methylphenyl)methyl]-4-(2,2,2-trifluoroethoxymethyl)phenoxy]-4-(2,2,2-trifluoroethoxymethyl)benzene?
The canonical SMILES for 2-[(4-methylphenyl)methyl]-1-[2-[(4-methylphenyl)methyl]-4-(2,2,2-trifluoroethoxymethyl)phenoxy]-4-(2,2,2-trifluoroethoxymethyl)benzene is Cc1ccc(Cc2cc(COCC(F)(F)F)ccc2Oc2ccc(COCC(F)(F)F)cc2Cc2ccc(C)cc2)cc1.
What is the InChIKey of 2-[(4-methylphenyl)methyl]-1-[2-[(4-methylphenyl)methyl]-4-(2,2,2-trifluoroethoxymethyl)phenoxy]-4-(2,2,2-trifluoroethoxymethyl)benzene?
The InChIKey is WJRQGXIKDIXIMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32F6O3/c1-23-3-7-25(8-4-23)15-29-17-27(19-41-21-33(35,36)37)11-13-31(29)43-32-14-12-28(20-42-22-34(38,39)40)18-30(32)16-26-9-5-24(2)6-10-26/h3-14,17-18H,15-16,19-22H2,1-2H3.
What are the key properties of 2-[(4-methylphenyl)methyl]-1-[2-[(4-methylphenyl)methyl]-4-(2,2,2-trifluoroethoxymethyl)phenoxy]-4-(2,2,2-trifluoroethoxymethyl)benzene?
2-[(4-methylphenyl)methyl]-1-[2-[(4-methylphenyl)methyl]-4-(2,2,2-trifluoroethoxymethyl)phenoxy]-4-(2,2,2-trifluoroethoxymethyl)benzene has a molecular weight of 602.62 g/mol, XLogP of 9.44, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylphenyl)methyl]-1-[2-[(4-methylphenyl)methyl]-4-(2,2,2-trifluoroethoxymethyl)phenoxy]-4-(2,2,2-trifluoroethoxymethyl)benzene is sourced from PubChem (CID 139813203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).