2,2,2-trifluoro-1-[4-[[2,4,6-tributyl-3,5-bis[[4-(2,2,2-trifluoroacetyl)phenoxy]methyl]phenyl]methoxy]phenyl]ethanone

C45H45F9O6 — CID 102572345

IUPAC2,2,2-trifluoro-1-[4-[[2,4,6-tributyl-3,5-bis[[4-(2,2,2-trifluoroacetyl)phenoxy]methyl]phenyl]methoxy]phenyl]ethanone
SMILESCCCCc1c(COc2ccc(C(=O)C(F)(F)F)cc2)c(CCCC)c(COc2ccc(C(=O)C(F)(F)F)cc2)c(CCCC)c1COc1ccc(C(=O)C(F)(F)F)cc1
InChIInChI=1S/C45H45F9O6/c1-4-7-10-34-37(25-58-31-19-13-28(14-20-31)40(55)43(46,47)48)35(11-8-5-2)39(27-60-33-23-17-30(18-24-33)42(57)45(52,53)54)36(12-9-6-3)38(34)26-59-32-21-15-29(16-22-32)41(56)44(49,50)51/h13-24H,4-12,25-27H2,1-3H3
InChIKeyCPDKFLFQSMHLRR-UHFFFAOYSA-N
MW852.83 g/mol
LogP12.69
Rot. Bonds21

About 2,2,2-trifluoro-1-[4-[[2,4,6-tributyl-3,5-bis[[4-(2,2,2-trifluoroacetyl)phenoxy]methyl]phenyl]methoxy]phenyl]ethanone

2,2,2-trifluoro-1-[4-[[2,4,6-tributyl-3,5-bis[[4-(2,2,2-trifluoroacetyl)phenoxy]methyl]phenyl]methoxy]phenyl]ethanone (PubChem CID 102572345) has the molecular formula C45H45F9O6 and a molecular weight of 852.83 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[4-[[2,4,6-tributyl-3,5-bis[[4-(2,2,2-trifluoroacetyl)phenoxy]methyl]phenyl]methoxy]phenyl]ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[4-[[2,4,6-tributyl-3,5-bis[[4-(2,2,2-trifluoroacetyl)phenoxy]methyl]phenyl]methoxy]phenyl]ethanone
PubChem CID102572345
Molecular FormulaC45H45F9O6
Molecular Weight852.83 g/mol
Exact Mass852.31
IUPAC Name2,2,2-trifluoro-1-[4-[[2,4,6-tributyl-3,5-bis[[4-(2,2,2-trifluoroacetyl)phenoxy]methyl]phenyl]methoxy]phenyl]ethanone
SMILESCCCCc1c(COc2ccc(C(=O)C(F)(F)F)cc2)c(CCCC)c(COc2ccc(C(=O)C(F)(F)F)cc2)c(CCCC)c1COc1ccc(C(=O)C(F)(F)F)cc1
InChIInChI=1S/C45H45F9O6/c1-4-7-10-34-37(25-58-31-19-13-28(14-20-31)40(55)43(46,47)48)35(11-8-5-2)39(27-60-33-23-17-30(18-24-33)42(57)45(52,53)54)36(12-9-6-3)38(34)26-59-32-21-15-29(16-22-32)41(56)44(49,50)51/h13-24H,4-12,25-27H2,1-3H3
InChIKeyCPDKFLFQSMHLRR-UHFFFAOYSA-N
XLogP12.69
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds21
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500852.83
LogP ≤ 512.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2,2,2-trifluoro-1-[4-[(4-methoxyphenyl)methoxy]phenyl]ethanone
CID 176890348
1-(4-butoxy-3-methylphenyl)-2,2,2-trifluoroethanone
CID 91656292
1-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]-2,2,2-trifluoroethanone
CID 83950958
1-(3-amino-4-butoxyphenyl)-2,2,2-trifluoroethanone
CID 82152534
[4-(2,2,2-trifluoroacetyl)phenyl] 2-pentylbenzoate
CID 19824484
2,2-dimethyl-1-(4-pentadecoxyphenyl)propan-1-one
CID 59409741
[[2-fluoro-1-[4-[3-[4-(2,2,2-trifluoroacetyl)phenoxy]propoxy]phenyl]ethylidene]amino] butane-1-sulfonate
CID 154271020
1-(4-butoxyphenyl)-4,4,4-trifluorobutan-1-one
CID 105106823
2,2,2-trifluoro-1-(4-propan-2-yloxyphenyl)ethanone
CID 62961699
N-[1-(4-butoxyphenyl)-2,2-difluoro-3-(4-methylphenyl)-3-oxopropyl]-2-methylpropane-2-sulfinamide
CID 129064452
1-(4-dodecylsulfonylphenyl)-2,2,2-trifluoroethanone
CID 537254
4-[(4-octoxyphenyl)methoxy]benzoic acid
CID 57070929

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-[4-[[2,4,6-tributyl-3,5-bis[[4-(2,2,2-trifluoroacetyl)phenoxy]methyl]phenyl]methoxy]phenyl]ethanone?
The IUPAC name of 2,2,2-trifluoro-1-[4-[[2,4,6-tributyl-3,5-bis[[4-(2,2,2-trifluoroacetyl)phenoxy]methyl]phenyl]methoxy]phenyl]ethanone (CID 102572345) is 2,2,2-trifluoro-1-[4-[[2,4,6-tributyl-3,5-bis[[4-(2,2,2-trifluoroacetyl)phenoxy]methyl]phenyl]methoxy]phenyl]ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-[4-[[2,4,6-tributyl-3,5-bis[[4-(2,2,2-trifluoroacetyl)phenoxy]methyl]phenyl]methoxy]phenyl]ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-[4-[[2,4,6-tributyl-3,5-bis[[4-(2,2,2-trifluoroacetyl)phenoxy]methyl]phenyl]methoxy]phenyl]ethanone is CCCCc1c(COc2ccc(C(=O)C(F)(F)F)cc2)c(CCCC)c(COc2ccc(C(=O)C(F)(F)F)cc2)c(CCCC)c1COc1ccc(C(=O)C(F)(F)F)cc1.
What is the InChIKey of 2,2,2-trifluoro-1-[4-[[2,4,6-tributyl-3,5-bis[[4-(2,2,2-trifluoroacetyl)phenoxy]methyl]phenyl]methoxy]phenyl]ethanone?
The InChIKey is CPDKFLFQSMHLRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H45F9O6/c1-4-7-10-34-37(25-58-31-19-13-28(14-20-31)40(55)43(46,47)48)35(11-8-5-2)39(27-60-33-23-17-30(18-24-33)42(57)45(52,53)54)36(12-9-6-3)38(34)26-59-32-21-15-29(16-22-32)41(56)44(49,50)51/h13-24H,4-12,25-27H2,1-3H3.
What are the key properties of 2,2,2-trifluoro-1-[4-[[2,4,6-tributyl-3,5-bis[[4-(2,2,2-trifluoroacetyl)phenoxy]methyl]phenyl]methoxy]phenyl]ethanone?
2,2,2-trifluoro-1-[4-[[2,4,6-tributyl-3,5-bis[[4-(2,2,2-trifluoroacetyl)phenoxy]methyl]phenyl]methoxy]phenyl]ethanone has a molecular weight of 852.83 g/mol, XLogP of 12.69, 21 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-[4-[[2,4,6-tributyl-3,5-bis[[4-(2,2,2-trifluoroacetyl)phenoxy]methyl]phenyl]methoxy]phenyl]ethanone is sourced from PubChem (CID 102572345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).