3-(trifluoromethyl)nonyl 4-(4-ethoxyphenyl)-2,3-difluorobenzoate

C25H29F5O3 — CID 139786508

IUPAC3-(trifluoromethyl)nonyl 4-(4-ethoxyphenyl)-2,3-difluorobenzoate
SMILESCCCCCCC(CCOC(=O)c1ccc(-c2ccc(OCC)cc2)c(F)c1F)C(F)(F)F
InChIInChI=1S/C25H29F5O3/c1-3-5-6-7-8-18(25(28,29)30)15-16-33-24(31)21-14-13-20(22(26)23(21)27)17-9-11-19(12-10-17)32-4-2/h9-14,18H,3-8,15-16H2,1-2H3
InChIKeyOTBSCUGDTDZRTL-UHFFFAOYSA-N
MW472.49 g/mol
LogP7.73
Rot. Bonds12

About 3-(trifluoromethyl)nonyl 4-(4-ethoxyphenyl)-2,3-difluorobenzoate

3-(trifluoromethyl)nonyl 4-(4-ethoxyphenyl)-2,3-difluorobenzoate (PubChem CID 139786508) has the molecular formula C25H29F5O3 and a molecular weight of 472.49 g/mol. Its IUPAC name is 3-(trifluoromethyl)nonyl 4-(4-ethoxyphenyl)-2,3-difluorobenzoate.

Molecular Properties

Compound Name3-(trifluoromethyl)nonyl 4-(4-ethoxyphenyl)-2,3-difluorobenzoate
PubChem CID139786508
Molecular FormulaC25H29F5O3
Molecular Weight472.49 g/mol
Exact Mass472.20
IUPAC Name3-(trifluoromethyl)nonyl 4-(4-ethoxyphenyl)-2,3-difluorobenzoate
SMILESCCCCCCC(CCOC(=O)c1ccc(-c2ccc(OCC)cc2)c(F)c1F)C(F)(F)F
InChIInChI=1S/C25H29F5O3/c1-3-5-6-7-8-18(25(28,29)30)15-16-33-24(31)21-14-13-20(22(26)23(21)27)17-9-11-19(12-10-17)32-4-2/h9-14,18H,3-8,15-16H2,1-2H3
InChIKeyOTBSCUGDTDZRTL-UHFFFAOYSA-N
XLogP7.73
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.49
LogP ≤ 57.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(trifluoromethyl)nonyl 4-(4-ethoxyphenyl)-2,3-difluorobenzoate with MolForge

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Related Compounds

3-(trifluoromethyl)nonyl 2,3-difluoro-4-(4-propoxyphenyl)benzoate
CID 139786476
3-(trifluoromethyl)nonyl 4-(4-ethoxy-2,3-difluorophenyl)benzoate
CID 139786480
1-cyanoethyl 2,3-difluoro-4-(4-heptoxyphenyl)benzoate
CID 14512162
1-(4-ethoxyphenyl)-2,3-difluoro-4-[4-(4-heptoxyphenyl)phenyl]benzene
CID 19107879
1,1,1-trifluoropentan-2-yl 2,3-difluoro-4-(4-octylphenyl)benzoate
CID 139786458
[2,3-difluoro-4-(4-hexoxyphenyl)phenyl] 1,1,1-trifluoroheptan-2-yl carbonate
CID 88597293
1,1,1-trifluorohexan-2-yl 2,3-difluoro-4-(4-pentylphenyl)benzoate
CID 139786521
2,3-difluoro-1-(4-hexoxyphenyl)-4-[4-(trifluoromethoxy)phenyl]benzene
CID 70388550
1,1,1-trifluorooctan-2-yl 4-[4-(2,3-difluoro-4-octoxyphenyl)phenyl]benzoate
CID 22079632
1-[4-(4-ethoxyphenyl)phenyl]-2,3-difluoro-4-octylbenzene
CID 54190896
1-(4-decoxyphenyl)-2,3-difluoro-4-[4-[(2R)-2-fluorooctoxy]phenyl]benzene
CID 101044437
1,1,1-trifluorodecan-2-yl 4-[2-(4-octoxyphenyl)phenyl]benzoate
CID 139607785

Frequently Asked Questions

What is the IUPAC name of 3-(trifluoromethyl)nonyl 4-(4-ethoxyphenyl)-2,3-difluorobenzoate?
The IUPAC name of 3-(trifluoromethyl)nonyl 4-(4-ethoxyphenyl)-2,3-difluorobenzoate (CID 139786508) is 3-(trifluoromethyl)nonyl 4-(4-ethoxyphenyl)-2,3-difluorobenzoate.
What is the SMILES notation for 3-(trifluoromethyl)nonyl 4-(4-ethoxyphenyl)-2,3-difluorobenzoate?
The canonical SMILES for 3-(trifluoromethyl)nonyl 4-(4-ethoxyphenyl)-2,3-difluorobenzoate is CCCCCCC(CCOC(=O)c1ccc(-c2ccc(OCC)cc2)c(F)c1F)C(F)(F)F.
What is the InChIKey of 3-(trifluoromethyl)nonyl 4-(4-ethoxyphenyl)-2,3-difluorobenzoate?
The InChIKey is OTBSCUGDTDZRTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F5O3/c1-3-5-6-7-8-18(25(28,29)30)15-16-33-24(31)21-14-13-20(22(26)23(21)27)17-9-11-19(12-10-17)32-4-2/h9-14,18H,3-8,15-16H2,1-2H3.
What are the key properties of 3-(trifluoromethyl)nonyl 4-(4-ethoxyphenyl)-2,3-difluorobenzoate?
3-(trifluoromethyl)nonyl 4-(4-ethoxyphenyl)-2,3-difluorobenzoate has a molecular weight of 472.49 g/mol, XLogP of 7.73, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(trifluoromethyl)nonyl 4-(4-ethoxyphenyl)-2,3-difluorobenzoate is sourced from PubChem (CID 139786508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).