1,1,1-trifluorooctan-2-yl 4-[4-(2,3-difluoro-4-octoxyphenyl)phenyl]benzoate

C35H41F5O3 — CID 22079632

IUPAC1,1,1-trifluorooctan-2-yl 4-[4-(2,3-difluoro-4-octoxyphenyl)phenyl]benzoate
SMILESCCCCCCCCOc1ccc(-c2ccc(-c3ccc(C(=O)OC(CCCCCC)C(F)(F)F)cc3)cc2)c(F)c1F
InChIInChI=1S/C35H41F5O3/c1-3-5-7-9-10-12-24-42-30-23-22-29(32(36)33(30)37)27-18-14-25(15-19-27)26-16-20-28(21-17-26)34(41)43-31(35(38,39)40)13-11-8-6-4-2/h14-23,31H,3-13,24H2,1-2H3
InChIKeyJIBCMZFZIFDDOM-UHFFFAOYSA-N
MW604.70 g/mol
LogP11.10
Rot. Bonds17

About 1,1,1-trifluorooctan-2-yl 4-[4-(2,3-difluoro-4-octoxyphenyl)phenyl]benzoate

1,1,1-trifluorooctan-2-yl 4-[4-(2,3-difluoro-4-octoxyphenyl)phenyl]benzoate (PubChem CID 22079632) has the molecular formula C35H41F5O3 and a molecular weight of 604.70 g/mol. Its IUPAC name is 1,1,1-trifluorooctan-2-yl 4-[4-(2,3-difluoro-4-octoxyphenyl)phenyl]benzoate.

Molecular Properties

Compound Name1,1,1-trifluorooctan-2-yl 4-[4-(2,3-difluoro-4-octoxyphenyl)phenyl]benzoate
PubChem CID22079632
Molecular FormulaC35H41F5O3
Molecular Weight604.70 g/mol
Exact Mass604.30
IUPAC Name1,1,1-trifluorooctan-2-yl 4-[4-(2,3-difluoro-4-octoxyphenyl)phenyl]benzoate
SMILESCCCCCCCCOc1ccc(-c2ccc(-c3ccc(C(=O)OC(CCCCCC)C(F)(F)F)cc3)cc2)c(F)c1F
InChIInChI=1S/C35H41F5O3/c1-3-5-7-9-10-12-24-42-30-23-22-29(32(36)33(30)37)27-18-14-25(15-19-27)26-16-20-28(21-17-26)34(41)43-31(35(38,39)40)13-11-8-6-4-2/h14-23,31H,3-13,24H2,1-2H3
InChIKeyJIBCMZFZIFDDOM-UHFFFAOYSA-N
XLogP11.10
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.70
LogP ≤ 511.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1-cyano-2-methylpropyl) 4-(2,3-difluoro-4-heptoxyphenyl)benzoate
CID 14512170
[2,3-difluoro-4-(4-hexoxyphenyl)phenyl] 1,1,1-trifluoroheptan-2-yl carbonate
CID 88597293
4-(4-decoxy-3-fluorophenyl)-3-[4-(1,1,1-trifluorooctan-2-yloxycarbonyl)phenyl]benzoate
CID 154297273
[(2S)-1,1,1-trifluorooctan-2-yl] 3-fluoro-4-[4-[2-fluoro-4-[(2S)-1,1,1-trifluorooctan-2-yl]oxycarbonylphenyl]phenyl]benzoate
CID 169018231
[4-(1,1,1-trifluorodecan-2-yloxycarbonyl)phenyl] 4-(4-decoxy-3-fluorophenyl)benzoate
CID 14794295
1,1,1-trifluorooctan-2-yl 4-(4-carbonochloridoylphenyl)benzoate
CID 54127613
1,1,1-trifluorodecan-2-yl 4-[2-(4-octoxyphenyl)phenyl]benzoate
CID 139607785
3-(trifluoromethyl)nonyl 4-(4-ethoxy-2,3-difluorophenyl)benzoate
CID 139786480
(4-hexoxyphenyl) 4-(2,3-difluoro-4-pentoxyphenyl)benzoate
CID 19771459
[4-(2,3-difluoro-4-octoxyphenyl)phenyl] 4-[(2S)-2-fluorooctoxy]benzoate
CID 67677840
ethyl 4-[2,3-difluoro-4-(4-pentoxybutoxy)phenyl]benzoate
CID 23542849
[(2S)-1,1,1-trifluorodecan-2-yl] 3-methyl-4-[4-(4-octoxyphenyl)benzoyl]oxybenzoate
CID 139601704

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluorooctan-2-yl 4-[4-(2,3-difluoro-4-octoxyphenyl)phenyl]benzoate?
The IUPAC name of 1,1,1-trifluorooctan-2-yl 4-[4-(2,3-difluoro-4-octoxyphenyl)phenyl]benzoate (CID 22079632) is 1,1,1-trifluorooctan-2-yl 4-[4-(2,3-difluoro-4-octoxyphenyl)phenyl]benzoate.
What is the SMILES notation for 1,1,1-trifluorooctan-2-yl 4-[4-(2,3-difluoro-4-octoxyphenyl)phenyl]benzoate?
The canonical SMILES for 1,1,1-trifluorooctan-2-yl 4-[4-(2,3-difluoro-4-octoxyphenyl)phenyl]benzoate is CCCCCCCCOc1ccc(-c2ccc(-c3ccc(C(=O)OC(CCCCCC)C(F)(F)F)cc3)cc2)c(F)c1F.
What is the InChIKey of 1,1,1-trifluorooctan-2-yl 4-[4-(2,3-difluoro-4-octoxyphenyl)phenyl]benzoate?
The InChIKey is JIBCMZFZIFDDOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41F5O3/c1-3-5-7-9-10-12-24-42-30-23-22-29(32(36)33(30)37)27-18-14-25(15-19-27)26-16-20-28(21-17-26)34(41)43-31(35(38,39)40)13-11-8-6-4-2/h14-23,31H,3-13,24H2,1-2H3.
What are the key properties of 1,1,1-trifluorooctan-2-yl 4-[4-(2,3-difluoro-4-octoxyphenyl)phenyl]benzoate?
1,1,1-trifluorooctan-2-yl 4-[4-(2,3-difluoro-4-octoxyphenyl)phenyl]benzoate has a molecular weight of 604.70 g/mol, XLogP of 11.10, 17 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluorooctan-2-yl 4-[4-(2,3-difluoro-4-octoxyphenyl)phenyl]benzoate is sourced from PubChem (CID 22079632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).