2-(2,6-difluorooctan-4-yl)-3-(3,4,5-trifluorophenyl)benzoic acid

C21H21F5O2 — CID 54294677

IUPAC2-(2,6-difluorooctan-4-yl)-3-(3,4,5-trifluorophenyl)benzoic acid
SMILESCCC(F)CC(CC(C)F)c1c(C(=O)O)cccc1-c1cc(F)c(F)c(F)c1
InChIInChI=1S/C21H21F5O2/c1-3-14(23)8-13(7-11(2)22)19-15(5-4-6-16(19)21(27)28)12-9-17(24)20(26)18(25)10-12/h4-6,9-11,13-14H,3,7-8H2,1-2H3,(H,27,28)
InChIKeyRZYPEOUCZZARQG-UHFFFAOYSA-N
MW400.39 g/mol
LogP6.44
Rot. Bonds8

About 2-(2,6-difluorooctan-4-yl)-3-(3,4,5-trifluorophenyl)benzoic acid

2-(2,6-difluorooctan-4-yl)-3-(3,4,5-trifluorophenyl)benzoic acid (PubChem CID 54294677) has the molecular formula C21H21F5O2 and a molecular weight of 400.39 g/mol. Its IUPAC name is 2-(2,6-difluorooctan-4-yl)-3-(3,4,5-trifluorophenyl)benzoic acid.

Molecular Properties

Compound Name2-(2,6-difluorooctan-4-yl)-3-(3,4,5-trifluorophenyl)benzoic acid
PubChem CID54294677
Molecular FormulaC21H21F5O2
Molecular Weight400.39 g/mol
Exact Mass400.15
IUPAC Name2-(2,6-difluorooctan-4-yl)-3-(3,4,5-trifluorophenyl)benzoic acid
SMILESCCC(F)CC(CC(C)F)c1c(C(=O)O)cccc1-c1cc(F)c(F)c(F)c1
InChIInChI=1S/C21H21F5O2/c1-3-14(23)8-13(7-11(2)22)19-15(5-4-6-16(19)21(27)28)12-9-17(24)20(26)18(25)10-12/h4-6,9-11,13-14H,3,7-8H2,1-2H3,(H,27,28)
InChIKeyRZYPEOUCZZARQG-UHFFFAOYSA-N
XLogP6.44
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.39
LogP ≤ 56.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'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-fluorodecyl)-3-(3,4,5-trifluorophenyl)benzoic acid
CID 70178502
2-(1-aminopropyl)-3-fluorobenzoic acid
CID 55271295
2-butan-2-yl-3-hydroxybenzoic acid
CID 67715219
2-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)-3-fluorobenzoic acid
CID 171897648
1-[4-(3-ethyl-2-fluorophenyl)-2,6-difluorophenyl]-2-methylpropan-1-one
CID 176577739
4-(2,3-difluorophenyl)-2-fluorobenzoic acid
CID 53225927
2-(1-aminoprop-2-enyl)-3-fluorobenzoic acid
CID 55297833
2-[butan-2-yl(methyl)amino]-3-fluorobenzoic acid
CID 62649994
3-(2,3-difluorophenyl)-2-fluorobenzoic acid
CID 113242003
3-chloro-2-(1-fluoroethyl)benzoic acid
CID 84671086
3-[4-(difluoromethylsulfanyl)phenyl]-2-fluorobenzoic acid
CID 107957106

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-difluorooctan-4-yl)-3-(3,4,5-trifluorophenyl)benzoic acid?
The IUPAC name of 2-(2,6-difluorooctan-4-yl)-3-(3,4,5-trifluorophenyl)benzoic acid (CID 54294677) is 2-(2,6-difluorooctan-4-yl)-3-(3,4,5-trifluorophenyl)benzoic acid.
What is the SMILES notation for 2-(2,6-difluorooctan-4-yl)-3-(3,4,5-trifluorophenyl)benzoic acid?
The canonical SMILES for 2-(2,6-difluorooctan-4-yl)-3-(3,4,5-trifluorophenyl)benzoic acid is CCC(F)CC(CC(C)F)c1c(C(=O)O)cccc1-c1cc(F)c(F)c(F)c1.
What is the InChIKey of 2-(2,6-difluorooctan-4-yl)-3-(3,4,5-trifluorophenyl)benzoic acid?
The InChIKey is RZYPEOUCZZARQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F5O2/c1-3-14(23)8-13(7-11(2)22)19-15(5-4-6-16(19)21(27)28)12-9-17(24)20(26)18(25)10-12/h4-6,9-11,13-14H,3,7-8H2,1-2H3,(H,27,28).
What are the key properties of 2-(2,6-difluorooctan-4-yl)-3-(3,4,5-trifluorophenyl)benzoic acid?
2-(2,6-difluorooctan-4-yl)-3-(3,4,5-trifluorophenyl)benzoic acid has a molecular weight of 400.39 g/mol, XLogP of 6.44, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-difluorooctan-4-yl)-3-(3,4,5-trifluorophenyl)benzoic acid is sourced from PubChem (CID 54294677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).