3-(trifluoromethyl)nonyl 4-(4-ethoxy-2,3-difluorophenyl)benzoate

C25H29F5O3 — CID 139786480

IUPAC3-(trifluoromethyl)nonyl 4-(4-ethoxy-2,3-difluorophenyl)benzoate
SMILESCCCCCCC(CCOC(=O)c1ccc(-c2ccc(OCC)c(F)c2F)cc1)C(F)(F)F
InChIInChI=1S/C25H29F5O3/c1-3-5-6-7-8-19(25(28,29)30)15-16-33-24(31)18-11-9-17(10-12-18)20-13-14-21(32-4-2)23(27)22(20)26/h9-14,19H,3-8,15-16H2,1-2H3
InChIKeySKBGFSFINZVPFF-UHFFFAOYSA-N
MW472.49 g/mol
LogP7.73
Rot. Bonds12

About 3-(trifluoromethyl)nonyl 4-(4-ethoxy-2,3-difluorophenyl)benzoate

3-(trifluoromethyl)nonyl 4-(4-ethoxy-2,3-difluorophenyl)benzoate (PubChem CID 139786480) has the molecular formula C25H29F5O3 and a molecular weight of 472.49 g/mol. Its IUPAC name is 3-(trifluoromethyl)nonyl 4-(4-ethoxy-2,3-difluorophenyl)benzoate.

Molecular Properties

Compound Name3-(trifluoromethyl)nonyl 4-(4-ethoxy-2,3-difluorophenyl)benzoate
PubChem CID139786480
Molecular FormulaC25H29F5O3
Molecular Weight472.49 g/mol
Exact Mass472.20
IUPAC Name3-(trifluoromethyl)nonyl 4-(4-ethoxy-2,3-difluorophenyl)benzoate
SMILESCCCCCCC(CCOC(=O)c1ccc(-c2ccc(OCC)c(F)c2F)cc1)C(F)(F)F
InChIInChI=1S/C25H29F5O3/c1-3-5-6-7-8-19(25(28,29)30)15-16-33-24(31)18-11-9-17(10-12-18)20-13-14-21(32-4-2)23(27)22(20)26/h9-14,19H,3-8,15-16H2,1-2H3
InChIKeySKBGFSFINZVPFF-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-ethoxy-2,3-difluorophenyl)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(trifluoromethyl)nonyl 4-(4-ethoxyphenyl)-2,3-difluorobenzoate
CID 139786508
1,1,1-trifluorooctan-2-yl 4-[4-(2,3-difluoro-4-octoxyphenyl)phenyl]benzoate
CID 22079632
3-(trifluoromethyl)nonyl 2,3-difluoro-4-(4-propoxyphenyl)benzoate
CID 139786476
ethyl 4-[2,3-difluoro-4-(4-pentoxybutoxy)phenyl]benzoate
CID 23542849
3-(trifluoromethyl)nonyl 4-(5-heptyl-2-pyridinyl)benzoate;3-(trifluoromethyl)nonyl 4-(5-hexyl-2-pyridinyl)benzoate
CID 161170557
3-(trifluoromethyl)nonyl 4-(5-decyl-2-pyridinyl)benzoate
CID 139786514
3-(trifluoromethyl)nonyl 4-(5-butyl-2-pyridinyl)benzoate
CID 139786470
[4-(2,3-difluoro-4-octoxyphenyl)phenyl] 4-[(2S)-2-fluorooctoxy]benzoate
CID 67677840
(4-hexoxyphenyl) 4-(2,3-difluoro-4-pentoxyphenyl)benzoate
CID 19771459
(4-octylphenyl) 4-(2,3-difluoro-4-octoxyphenyl)benzoate
CID 14495686
(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

Frequently Asked Questions

What is the IUPAC name of 3-(trifluoromethyl)nonyl 4-(4-ethoxy-2,3-difluorophenyl)benzoate?
The IUPAC name of 3-(trifluoromethyl)nonyl 4-(4-ethoxy-2,3-difluorophenyl)benzoate (CID 139786480) is 3-(trifluoromethyl)nonyl 4-(4-ethoxy-2,3-difluorophenyl)benzoate.
What is the SMILES notation for 3-(trifluoromethyl)nonyl 4-(4-ethoxy-2,3-difluorophenyl)benzoate?
The canonical SMILES for 3-(trifluoromethyl)nonyl 4-(4-ethoxy-2,3-difluorophenyl)benzoate is CCCCCCC(CCOC(=O)c1ccc(-c2ccc(OCC)c(F)c2F)cc1)C(F)(F)F.
What is the InChIKey of 3-(trifluoromethyl)nonyl 4-(4-ethoxy-2,3-difluorophenyl)benzoate?
The InChIKey is SKBGFSFINZVPFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F5O3/c1-3-5-6-7-8-19(25(28,29)30)15-16-33-24(31)18-11-9-17(10-12-18)20-13-14-21(32-4-2)23(27)22(20)26/h9-14,19H,3-8,15-16H2,1-2H3.
What are the key properties of 3-(trifluoromethyl)nonyl 4-(4-ethoxy-2,3-difluorophenyl)benzoate?
3-(trifluoromethyl)nonyl 4-(4-ethoxy-2,3-difluorophenyl)benzoate 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-ethoxy-2,3-difluorophenyl)benzoate is sourced from PubChem (CID 139786480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).