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

C8H3F5O3 — CID 56973642

IUPAC3,5-difluoro-4-(trifluoromethoxy)benzoic acid
SMILESO=C(O)c1cc(F)c(OC(F)(F)F)c(F)c1
InChIInChI=1S/C8H3F5O3/c9-4-1-3(7(14)15)2-5(10)6(4)16-8(11,12)13/h1-2H,(H,14,15)
InChIKeyHFEYMZZPTKZDNA-UHFFFAOYSA-N
MW242.10 g/mol
LogP2.56
Rot. Bonds2

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

3,5-difluoro-4-(trifluoromethoxy)benzoic acid (PubChem CID 56973642) has the molecular formula C8H3F5O3 and a molecular weight of 242.10 g/mol. Its IUPAC name is 3,5-difluoro-4-(trifluoromethoxy)benzoic acid.

Molecular Properties

Compound Name3,5-difluoro-4-(trifluoromethoxy)benzoic acid
PubChem CID56973642
Molecular FormulaC8H3F5O3
Molecular Weight242.10 g/mol
Exact Mass242.00
IUPAC Name3,5-difluoro-4-(trifluoromethoxy)benzoic acid
SMILESO=C(O)c1cc(F)c(OC(F)(F)F)c(F)c1
InChIInChI=1S/C8H3F5O3/c9-4-1-3(7(14)15)2-5(10)6(4)16-8(11,12)13/h1-2H,(H,14,15)
InChIKeyHFEYMZZPTKZDNA-UHFFFAOYSA-N
XLogP2.56
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.10
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

ethyl 3,5-difluoro-4-(trifluoromethoxy)benzoate
CID 171065916
4-acetyloxy-3,5-difluorobenzoic acid
CID 139998591
1-[3-chloro-5-fluoro-4-(trifluoromethoxy)phenyl]ethanone
CID 171005890
3-(bromomethyl)-5-fluoro-4-methoxybenzoic acid
CID 171024750
3-(trifluoromethoxy)-5-(3,4,5-trifluorophenyl)benzoic acid
CID 172650695
3-acetyloxy-5-fluoro-4-methoxybenzoic acid
CID 67076728
3,5-difluoro-4-(3-fluoropropoxy)benzoic acid
CID 81105938
4-(1-carboxyethoxy)-3,5-difluorobenzoic acid
CID 79892067
3-bromo-5-cyano-4-(trifluoromethoxy)benzoic acid
CID 134651982
3,5-difluoro-4-sulfanylbenzoic acid
CID 63185525
3-amino-4-fluoro-5-(trifluoromethoxy)benzoic acid
CID 134649980
3,5-dibromo-2-(trifluoromethoxy)benzoic acid
CID 154611943

Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-4-(trifluoromethoxy)benzoic acid?
The IUPAC name of 3,5-difluoro-4-(trifluoromethoxy)benzoic acid (CID 56973642) is 3,5-difluoro-4-(trifluoromethoxy)benzoic acid.
What is the SMILES notation for 3,5-difluoro-4-(trifluoromethoxy)benzoic acid?
The canonical SMILES for 3,5-difluoro-4-(trifluoromethoxy)benzoic acid is O=C(O)c1cc(F)c(OC(F)(F)F)c(F)c1.
What is the InChIKey of 3,5-difluoro-4-(trifluoromethoxy)benzoic acid?
The InChIKey is HFEYMZZPTKZDNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3F5O3/c9-4-1-3(7(14)15)2-5(10)6(4)16-8(11,12)13/h1-2H,(H,14,15).
What are the key properties of 3,5-difluoro-4-(trifluoromethoxy)benzoic acid?
3,5-difluoro-4-(trifluoromethoxy)benzoic acid has a molecular weight of 242.10 g/mol, XLogP of 2.56, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-4-(trifluoromethoxy)benzoic acid is sourced from PubChem (CID 56973642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).