3-(trifluoromethoxy)-5-(3,4,5-trifluorophenyl)benzoic acid

C14H6F6O3 — CID 172650695

IUPAC3-(trifluoromethoxy)-5-(3,4,5-trifluorophenyl)benzoic acid
SMILESO=C(O)c1cc(OC(F)(F)F)cc(-c2cc(F)c(F)c(F)c2)c1
InChIInChI=1S/C14H6F6O3/c15-10-4-7(5-11(16)12(10)17)6-1-8(13(21)22)3-9(2-6)23-14(18,19)20/h1-5H,(H,21,22)
InChIKeyFYNDUZWFDGAVGT-UHFFFAOYSA-N
MW336.19 g/mol
LogP4.37
Rot. Bonds3

About 3-(trifluoromethoxy)-5-(3,4,5-trifluorophenyl)benzoic acid

3-(trifluoromethoxy)-5-(3,4,5-trifluorophenyl)benzoic acid (PubChem CID 172650695) has the molecular formula C14H6F6O3 and a molecular weight of 336.19 g/mol. Its IUPAC name is 3-(trifluoromethoxy)-5-(3,4,5-trifluorophenyl)benzoic acid.

Molecular Properties

Compound Name3-(trifluoromethoxy)-5-(3,4,5-trifluorophenyl)benzoic acid
PubChem CID172650695
Molecular FormulaC14H6F6O3
Molecular Weight336.19 g/mol
Exact Mass336.02
IUPAC Name3-(trifluoromethoxy)-5-(3,4,5-trifluorophenyl)benzoic acid
SMILESO=C(O)c1cc(OC(F)(F)F)cc(-c2cc(F)c(F)c(F)c2)c1
InChIInChI=1S/C14H6F6O3/c15-10-4-7(5-11(16)12(10)17)6-1-8(13(21)22)3-9(2-6)23-14(18,19)20/h1-5H,(H,21,22)
InChIKeyFYNDUZWFDGAVGT-UHFFFAOYSA-N
XLogP4.37
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.19
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(3-fluoro-4-methylphenyl)-5-(trifluoromethoxy)benzoic acid
CID 156591979
3-fluoro-5-[4-(trifluoromethoxy)phenyl]benzoic acid
CID 53228260
2-fluoro-4-[3-hydroxy-5-(trifluoromethoxy)phenyl]benzoic acid
CID 53222099
3-formyl-5-(trifluoromethoxy)benzoic acid
CID 154727146
4-[3-hydroxy-5-(trifluoromethoxy)phenyl]benzoic acid
CID 53222015
3,5-difluoro-4-(trifluoromethoxy)benzoic acid
CID 56973642
3-(methoxymethoxy)-5-(trifluoromethoxy)benzoic acid
CID 164895616
3-(3-chloro-1,2-dihydroxypropyl)-5-(trifluoromethoxy)benzoic acid
CID 171863033
3-fluoro-4-[3-(trifluoromethoxy)phenyl]benzoic acid
CID 53211302
3-ethylsulfinyl-5-(trifluoromethoxy)benzoic acid
CID 156744724
3-amino-4-[3-(4-carboxyphenyl)-5-(trifluoromethoxy)phenyl]benzoic acid
CID 175730003
3-morpholin-4-yl-5-(trifluoromethoxy)benzoic acid
CID 67454022

Frequently Asked Questions

What is the IUPAC name of 3-(trifluoromethoxy)-5-(3,4,5-trifluorophenyl)benzoic acid?
The IUPAC name of 3-(trifluoromethoxy)-5-(3,4,5-trifluorophenyl)benzoic acid (CID 172650695) is 3-(trifluoromethoxy)-5-(3,4,5-trifluorophenyl)benzoic acid.
What is the SMILES notation for 3-(trifluoromethoxy)-5-(3,4,5-trifluorophenyl)benzoic acid?
The canonical SMILES for 3-(trifluoromethoxy)-5-(3,4,5-trifluorophenyl)benzoic acid is O=C(O)c1cc(OC(F)(F)F)cc(-c2cc(F)c(F)c(F)c2)c1.
What is the InChIKey of 3-(trifluoromethoxy)-5-(3,4,5-trifluorophenyl)benzoic acid?
The InChIKey is FYNDUZWFDGAVGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H6F6O3/c15-10-4-7(5-11(16)12(10)17)6-1-8(13(21)22)3-9(2-6)23-14(18,19)20/h1-5H,(H,21,22).
What are the key properties of 3-(trifluoromethoxy)-5-(3,4,5-trifluorophenyl)benzoic acid?
3-(trifluoromethoxy)-5-(3,4,5-trifluorophenyl)benzoic acid has a molecular weight of 336.19 g/mol, XLogP of 4.37, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(trifluoromethoxy)-5-(3,4,5-trifluorophenyl)benzoic acid is sourced from PubChem (CID 172650695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).