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

C17H14F4O2 — CID 54453435

IUPAC2-(3-fluorobutyl)-3-(3,4,5-trifluorophenyl)benzoic acid
SMILESCC(F)CCc1c(C(=O)O)cccc1-c1cc(F)c(F)c(F)c1
InChIInChI=1S/C17H14F4O2/c1-9(18)5-6-12-11(3-2-4-13(12)17(22)23)10-7-14(19)16(21)15(20)8-10/h2-4,7-9H,5-6H2,1H3,(H,22,23)
InChIKeyWWNDTXWUSKEGGA-UHFFFAOYSA-N
MW326.29 g/mol
LogP4.76
Rot. Bonds5

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

2-(3-fluorobutyl)-3-(3,4,5-trifluorophenyl)benzoic acid (PubChem CID 54453435) has the molecular formula C17H14F4O2 and a molecular weight of 326.29 g/mol. Its IUPAC name is 2-(3-fluorobutyl)-3-(3,4,5-trifluorophenyl)benzoic acid.

Molecular Properties

Compound Name2-(3-fluorobutyl)-3-(3,4,5-trifluorophenyl)benzoic acid
PubChem CID54453435
Molecular FormulaC17H14F4O2
Molecular Weight326.29 g/mol
Exact Mass326.09
IUPAC Name2-(3-fluorobutyl)-3-(3,4,5-trifluorophenyl)benzoic acid
SMILESCC(F)CCc1c(C(=O)O)cccc1-c1cc(F)c(F)c(F)c1
InChIInChI=1S/C17H14F4O2/c1-9(18)5-6-12-11(3-2-4-13(12)17(22)23)10-7-14(19)16(21)15(20)8-10/h2-4,7-9H,5-6H2,1H3,(H,22,23)
InChIKeyWWNDTXWUSKEGGA-UHFFFAOYSA-N
XLogP4.76
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.29
LogP ≤ 54.76
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-(2-fluorodecyl)-3-(3,4,5-trifluorophenyl)benzoic acid
CID 70178502
2-(2,6-difluorooctan-4-yl)-3-(3,4,5-trifluorophenyl)benzoic acid
CID 54294677
2,3-bis(3-methylbutyl)benzoic acid
CID 175962677
2-ethyl-3-fluorobenzoic acid
CID 52911005
4-(2,3-difluorophenyl)-2-fluorobenzoic acid
CID 53225927
3-fluoro-2-(fluoromethyl)benzoic acid
CID 68731679
3-(2,3-difluorophenyl)-2-fluorobenzoic acid
CID 113242003
3-fluoro-2-pentylbenzoic acid
CID 173336327
2-fluoro-3-(1-propan-2-ylpyrazol-4-yl)benzoic acid
CID 171364605
2,6-difluoro-4-(2-fluorophenyl)benzoic acid
CID 46312128
1-[4-(3-ethyl-2-fluorophenyl)-2,6-difluorophenyl]-2-methylpropan-1-one
CID 176577739
3-(2,5-difluoro-4-methylphenyl)-2-fluorobenzoic acid
CID 107957745

Frequently Asked Questions

What is the IUPAC name of 2-(3-fluorobutyl)-3-(3,4,5-trifluorophenyl)benzoic acid?
The IUPAC name of 2-(3-fluorobutyl)-3-(3,4,5-trifluorophenyl)benzoic acid (CID 54453435) is 2-(3-fluorobutyl)-3-(3,4,5-trifluorophenyl)benzoic acid.
What is the SMILES notation for 2-(3-fluorobutyl)-3-(3,4,5-trifluorophenyl)benzoic acid?
The canonical SMILES for 2-(3-fluorobutyl)-3-(3,4,5-trifluorophenyl)benzoic acid is CC(F)CCc1c(C(=O)O)cccc1-c1cc(F)c(F)c(F)c1.
What is the InChIKey of 2-(3-fluorobutyl)-3-(3,4,5-trifluorophenyl)benzoic acid?
The InChIKey is WWNDTXWUSKEGGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F4O2/c1-9(18)5-6-12-11(3-2-4-13(12)17(22)23)10-7-14(19)16(21)15(20)8-10/h2-4,7-9H,5-6H2,1H3,(H,22,23).
What are the key properties of 2-(3-fluorobutyl)-3-(3,4,5-trifluorophenyl)benzoic acid?
2-(3-fluorobutyl)-3-(3,4,5-trifluorophenyl)benzoic acid has a molecular weight of 326.29 g/mol, XLogP of 4.76, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluorobutyl)-3-(3,4,5-trifluorophenyl)benzoic acid is sourced from PubChem (CID 54453435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).