2-phenyl-2-[3-(trifluoromethyl)phenoxy]heptanoic acid

C20H21F3O3 — CID 23047937

IUPAC2-phenyl-2-[3-(trifluoromethyl)phenoxy]heptanoic acid
SMILESCCCCCC(Oc1cccc(C(F)(F)F)c1)(C(=O)O)c1ccccc1
InChIInChI=1S/C20H21F3O3/c1-2-3-7-13-19(18(24)25,15-9-5-4-6-10-15)26-17-12-8-11-16(14-17)20(21,22)23/h4-6,8-12,14H,2-3,7,13H2,1H3,(H,24,25)
InChIKeyZFFSHCFESJLMFD-UHFFFAOYSA-N
MW366.38 g/mol
LogP5.64
Rot. Bonds8

About 2-phenyl-2-[3-(trifluoromethyl)phenoxy]heptanoic acid

2-phenyl-2-[3-(trifluoromethyl)phenoxy]heptanoic acid (PubChem CID 23047937) has the molecular formula C20H21F3O3 and a molecular weight of 366.38 g/mol. Its IUPAC name is 2-phenyl-2-[3-(trifluoromethyl)phenoxy]heptanoic acid.

Molecular Properties

Compound Name2-phenyl-2-[3-(trifluoromethyl)phenoxy]heptanoic acid
PubChem CID23047937
Molecular FormulaC20H21F3O3
Molecular Weight366.38 g/mol
Exact Mass366.14
IUPAC Name2-phenyl-2-[3-(trifluoromethyl)phenoxy]heptanoic acid
SMILESCCCCCC(Oc1cccc(C(F)(F)F)c1)(C(=O)O)c1ccccc1
InChIInChI=1S/C20H21F3O3/c1-2-3-7-13-19(18(24)25,15-9-5-4-6-10-15)26-17-12-8-11-16(14-17)20(21,22)23/h4-6,8-12,14H,2-3,7,13H2,1H3,(H,24,25)
InChIKeyZFFSHCFESJLMFD-UHFFFAOYSA-N
XLogP5.64
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.38
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(4-chlorophenyl)-3-phenyl-2-[3-(trifluoromethyl)phenoxy]propanoic acid
CID 163810081
2-propyl-2-[3-(trifluoromethyl)phenyl]pentanoic acid
CID 63541225
2-phenoxy-2-phenylbutanoic acid
CID 20567350
2-phenoxy-2-phenylbutanoic acid;dihydrate
CID 20567349
2-pentyl-2-phenoxyheptanoic acid
CID 150989456
octadecyl 3-(trifluoromethyl)benzoate
CID 605694
N-[3-(trifluoromethyl)phenyl]hexanamide
CID 4609508
2-nonyl-2-phenylpropanedioic acid
CID 70554602
2-amino-2-phenylnonanoic acid;hydrochloride
CID 11208398
1-[3-(trifluoromethyl)phenoxy]propan-2-one
CID 14574936
1,1-diphenoxydecoxybenzene
CID 150135541
2-[3-(trifluoromethyl)phenoxy]pentan-3-one
CID 64868237

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-2-[3-(trifluoromethyl)phenoxy]heptanoic acid?
The IUPAC name of 2-phenyl-2-[3-(trifluoromethyl)phenoxy]heptanoic acid (CID 23047937) is 2-phenyl-2-[3-(trifluoromethyl)phenoxy]heptanoic acid.
What is the SMILES notation for 2-phenyl-2-[3-(trifluoromethyl)phenoxy]heptanoic acid?
The canonical SMILES for 2-phenyl-2-[3-(trifluoromethyl)phenoxy]heptanoic acid is CCCCCC(Oc1cccc(C(F)(F)F)c1)(C(=O)O)c1ccccc1.
What is the InChIKey of 2-phenyl-2-[3-(trifluoromethyl)phenoxy]heptanoic acid?
The InChIKey is ZFFSHCFESJLMFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3O3/c1-2-3-7-13-19(18(24)25,15-9-5-4-6-10-15)26-17-12-8-11-16(14-17)20(21,22)23/h4-6,8-12,14H,2-3,7,13H2,1H3,(H,24,25).
What are the key properties of 2-phenyl-2-[3-(trifluoromethyl)phenoxy]heptanoic acid?
2-phenyl-2-[3-(trifluoromethyl)phenoxy]heptanoic acid has a molecular weight of 366.38 g/mol, XLogP of 5.64, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-2-[3-(trifluoromethyl)phenoxy]heptanoic acid is sourced from PubChem (CID 23047937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).