3-(trifluoromethyl)nonyl 2,3-difluoro-4-(4-propoxyphenyl)benzoate

C26H31F5O3 — CID 139786476

IUPAC3-(trifluoromethyl)nonyl 2,3-difluoro-4-(4-propoxyphenyl)benzoate
SMILESCCCCCCC(CCOC(=O)c1ccc(-c2ccc(OCCC)cc2)c(F)c1F)C(F)(F)F
InChIInChI=1S/C26H31F5O3/c1-3-5-6-7-8-19(26(29,30)31)15-17-34-25(32)22-14-13-21(23(27)24(22)28)18-9-11-20(12-10-18)33-16-4-2/h9-14,19H,3-8,15-17H2,1-2H3
InChIKeyAJULWJSLOMKUHG-UHFFFAOYSA-N
MW486.52 g/mol
LogP8.12
Rot. Bonds13

About 3-(trifluoromethyl)nonyl 2,3-difluoro-4-(4-propoxyphenyl)benzoate

3-(trifluoromethyl)nonyl 2,3-difluoro-4-(4-propoxyphenyl)benzoate (PubChem CID 139786476) has the molecular formula C26H31F5O3 and a molecular weight of 486.52 g/mol. Its IUPAC name is 3-(trifluoromethyl)nonyl 2,3-difluoro-4-(4-propoxyphenyl)benzoate.

Molecular Properties

Compound Name3-(trifluoromethyl)nonyl 2,3-difluoro-4-(4-propoxyphenyl)benzoate
PubChem CID139786476
Molecular FormulaC26H31F5O3
Molecular Weight486.52 g/mol
Exact Mass486.22
IUPAC Name3-(trifluoromethyl)nonyl 2,3-difluoro-4-(4-propoxyphenyl)benzoate
SMILESCCCCCCC(CCOC(=O)c1ccc(-c2ccc(OCCC)cc2)c(F)c1F)C(F)(F)F
InChIInChI=1S/C26H31F5O3/c1-3-5-6-7-8-19(26(29,30)31)15-17-34-25(32)22-14-13-21(23(27)24(22)28)18-9-11-20(12-10-18)33-16-4-2/h9-14,19H,3-8,15-17H2,1-2H3
InChIKeyAJULWJSLOMKUHG-UHFFFAOYSA-N
XLogP8.12
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.52
LogP ≤ 58.12
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 2,3-difluoro-4-(4-propoxyphenyl)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
3-(trifluoromethyl)nonyl 4-(4-ethoxy-2,3-difluorophenyl)benzoate
CID 139786480
2,3-difluoro-1-[4-(4-heptoxyphenyl)phenyl]-4-(4-propoxyphenyl)benzene
CID 19107947
1-cyanoethyl 2,3-difluoro-4-(4-heptoxyphenyl)benzoate
CID 14512162
2,3-difluoro-1-(4-hexoxyphenyl)-4-[4-(trifluoromethoxy)phenyl]benzene
CID 70388550
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-(4-decoxyphenyl)-2,3-difluoro-4-[4-[(2R)-2-fluorooctoxy]phenyl]benzene
CID 101044437
1,1,1-trifluorohexan-2-yl 2,3-difluoro-4-(4-pentylphenyl)benzoate
CID 139786521
4-(4-decoxyphenyl)-2,3-difluorophenol
CID 19430954
1-(4-decoxyphenyl)-2,3-difluoro-4-(4-pentylphenyl)benzene;2,3-difluoro-1-(4-nonoxyphenyl)-4-(4-pentylphenyl)benzene;1-(4-dodecoxyphenyl)-2,3-difluoro-4-(4-pentylphenyl)benzene
CID 88626083
4-(trifluoromethyl)dodecoxybenzene
CID 122389329

Frequently Asked Questions

What is the IUPAC name of 3-(trifluoromethyl)nonyl 2,3-difluoro-4-(4-propoxyphenyl)benzoate?
The IUPAC name of 3-(trifluoromethyl)nonyl 2,3-difluoro-4-(4-propoxyphenyl)benzoate (CID 139786476) is 3-(trifluoromethyl)nonyl 2,3-difluoro-4-(4-propoxyphenyl)benzoate.
What is the SMILES notation for 3-(trifluoromethyl)nonyl 2,3-difluoro-4-(4-propoxyphenyl)benzoate?
The canonical SMILES for 3-(trifluoromethyl)nonyl 2,3-difluoro-4-(4-propoxyphenyl)benzoate is CCCCCCC(CCOC(=O)c1ccc(-c2ccc(OCCC)cc2)c(F)c1F)C(F)(F)F.
What is the InChIKey of 3-(trifluoromethyl)nonyl 2,3-difluoro-4-(4-propoxyphenyl)benzoate?
The InChIKey is AJULWJSLOMKUHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31F5O3/c1-3-5-6-7-8-19(26(29,30)31)15-17-34-25(32)22-14-13-21(23(27)24(22)28)18-9-11-20(12-10-18)33-16-4-2/h9-14,19H,3-8,15-17H2,1-2H3.
What are the key properties of 3-(trifluoromethyl)nonyl 2,3-difluoro-4-(4-propoxyphenyl)benzoate?
3-(trifluoromethyl)nonyl 2,3-difluoro-4-(4-propoxyphenyl)benzoate has a molecular weight of 486.52 g/mol, XLogP of 8.12, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(trifluoromethyl)nonyl 2,3-difluoro-4-(4-propoxyphenyl)benzoate is sourced from PubChem (CID 139786476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).