2-(2-fluorodecyl)-3-(3,4,5-trifluorophenyl)benzoic acid

C23H26F4O2 — CID 70178502

IUPAC2-(2-fluorodecyl)-3-(3,4,5-trifluorophenyl)benzoic acid
SMILESCCCCCCCCC(F)Cc1c(C(=O)O)cccc1-c1cc(F)c(F)c(F)c1
InChIInChI=1S/C23H26F4O2/c1-2-3-4-5-6-7-9-16(24)14-19-17(10-8-11-18(19)23(28)29)15-12-20(25)22(27)21(26)13-15/h8,10-13,16H,2-7,9,14H2,1H3,(H,28,29)
InChIKeyWUEXPMQRWCICDH-UHFFFAOYSA-N
MW410.45 g/mol
LogP7.10
Rot. Bonds11

About 2-(2-fluorodecyl)-3-(3,4,5-trifluorophenyl)benzoic acid

2-(2-fluorodecyl)-3-(3,4,5-trifluorophenyl)benzoic acid (PubChem CID 70178502) has the molecular formula C23H26F4O2 and a molecular weight of 410.45 g/mol. Its IUPAC name is 2-(2-fluorodecyl)-3-(3,4,5-trifluorophenyl)benzoic acid.

Molecular Properties

Compound Name2-(2-fluorodecyl)-3-(3,4,5-trifluorophenyl)benzoic acid
PubChem CID70178502
Molecular FormulaC23H26F4O2
Molecular Weight410.45 g/mol
Exact Mass410.19
IUPAC Name2-(2-fluorodecyl)-3-(3,4,5-trifluorophenyl)benzoic acid
SMILESCCCCCCCCC(F)Cc1c(C(=O)O)cccc1-c1cc(F)c(F)c(F)c1
InChIInChI=1S/C23H26F4O2/c1-2-3-4-5-6-7-9-16(24)14-19-17(10-8-11-18(19)23(28)29)15-12-20(25)22(27)21(26)13-15/h8,10-13,16H,2-7,9,14H2,1H3,(H,28,29)
InChIKeyWUEXPMQRWCICDH-UHFFFAOYSA-N
XLogP7.10
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.45
LogP ≤ 57.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

2-(3-fluorobutyl)-3-(3,4,5-trifluorophenyl)benzoic acid
CID 54453435
2-(2,6-difluorooctan-4-yl)-3-(3,4,5-trifluorophenyl)benzoic acid
CID 54294677
3-fluoro-2-pentylbenzoic acid
CID 173336327
2-tridecan-7-ylbenzene-1,3-dicarboxylic acid
CID 174717737
3-docosan-11-ylphthalic acid
CID 67127150
decane;phthalic acid
CID 158763790
4-(4-pentylcyclohexyl)-2-(3,4,5-trifluorophenyl)benzoic acid
CID 70257779
hexan-1-ol;3-phenylphthalic acid
CID 175451457
1-(3-fluorotridecyl)pyrrole-2-carboxylic acid
CID 172805172
1-(3-fluorooctadecyl)pyrrole-2-carboxylic acid
CID 172701531
2-methylbenzene-1,3-dicarboxylic acid;tridecane
CID 161399193
docosane;2-hydroxybenzoic acid
CID 161423500

Frequently Asked Questions

What is the IUPAC name of 2-(2-fluorodecyl)-3-(3,4,5-trifluorophenyl)benzoic acid?
The IUPAC name of 2-(2-fluorodecyl)-3-(3,4,5-trifluorophenyl)benzoic acid (CID 70178502) is 2-(2-fluorodecyl)-3-(3,4,5-trifluorophenyl)benzoic acid.
What is the SMILES notation for 2-(2-fluorodecyl)-3-(3,4,5-trifluorophenyl)benzoic acid?
The canonical SMILES for 2-(2-fluorodecyl)-3-(3,4,5-trifluorophenyl)benzoic acid is CCCCCCCCC(F)Cc1c(C(=O)O)cccc1-c1cc(F)c(F)c(F)c1.
What is the InChIKey of 2-(2-fluorodecyl)-3-(3,4,5-trifluorophenyl)benzoic acid?
The InChIKey is WUEXPMQRWCICDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F4O2/c1-2-3-4-5-6-7-9-16(24)14-19-17(10-8-11-18(19)23(28)29)15-12-20(25)22(27)21(26)13-15/h8,10-13,16H,2-7,9,14H2,1H3,(H,28,29).
What are the key properties of 2-(2-fluorodecyl)-3-(3,4,5-trifluorophenyl)benzoic acid?
2-(2-fluorodecyl)-3-(3,4,5-trifluorophenyl)benzoic acid has a molecular weight of 410.45 g/mol, XLogP of 7.10, 11 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluorodecyl)-3-(3,4,5-trifluorophenyl)benzoic acid is sourced from PubChem (CID 70178502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).