2,4,5-trifluoro-3-(1,1,2,3,3,3-hexafluoropropoxy)benzoic acid

C10H3F9O3 — CID 139617721

IUPAC2,4,5-trifluoro-3-(1,1,2,3,3,3-hexafluoropropoxy)benzoic acid
SMILESO=C(O)c1cc(F)c(F)c(OC(F)(F)C(F)C(F)(F)F)c1F
InChIInChI=1S/C10H3F9O3/c11-3-1-2(7(20)21)4(12)6(5(3)13)22-10(18,19)8(14)9(15,16)17/h1,8H,(H,20,21)
InChIKeyHEVPAGUSSYEMAM-UHFFFAOYSA-N
MW342.11 g/mol
LogP3.67
Rot. Bonds4

About 2,4,5-trifluoro-3-(1,1,2,3,3,3-hexafluoropropoxy)benzoic acid

2,4,5-trifluoro-3-(1,1,2,3,3,3-hexafluoropropoxy)benzoic acid (PubChem CID 139617721) has the molecular formula C10H3F9O3 and a molecular weight of 342.11 g/mol. Its IUPAC name is 2,4,5-trifluoro-3-(1,1,2,3,3,3-hexafluoropropoxy)benzoic acid.

Molecular Properties

Compound Name2,4,5-trifluoro-3-(1,1,2,3,3,3-hexafluoropropoxy)benzoic acid
PubChem CID139617721
Molecular FormulaC10H3F9O3
Molecular Weight342.11 g/mol
Exact Mass341.99
IUPAC Name2,4,5-trifluoro-3-(1,1,2,3,3,3-hexafluoropropoxy)benzoic acid
SMILESO=C(O)c1cc(F)c(F)c(OC(F)(F)C(F)C(F)(F)F)c1F
InChIInChI=1S/C10H3F9O3/c11-3-1-2(7(20)21)4(12)6(5(3)13)22-10(18,19)8(14)9(15,16)17/h1,8H,(H,20,21)
InChIKeyHEVPAGUSSYEMAM-UHFFFAOYSA-N
XLogP3.67
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.11
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

3-fluoro-4-(1,1,2,3,3,3-hexafluoropropoxy)benzoic acid
CID 56623025
2,4-bis(1,1,2,3,3,3-hexafluoropropoxy)benzoic acid
CID 162396628
4-(1,1,2,3,3,3-hexafluoropropoxy)-2-hydroxybenzoic acid
CID 22971768
3-ethoxy-2,4,5-trifluorobenzoic acid
CID 10632694
2,3,4,5-tetrafluorobenzoic acid;tetrahydrofluoride
CID 175062708
1-[3-[chloro(difluoro)methoxy]-2,4,5-trifluorophenyl]ethanone
CID 143120954
3-bromo-2,4,5-trifluorobenzoic acid
CID 2783246
4-[4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]benzoic acid
CID 56628976
[2-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]-phenylmethanone
CID 19821213
1,3-difluoro-2-(1,1,2,3,3,3-hexafluoropropoxy)-5-(4-methylphenyl)benzene
CID 21026826
2,4,5-trifluoro-3-methylbenzoic acid
CID 11805514
3,4,5,7,8-pentafluoronaphthalene-2-carboxylic acid
CID 100982612

Frequently Asked Questions

What is the IUPAC name of 2,4,5-trifluoro-3-(1,1,2,3,3,3-hexafluoropropoxy)benzoic acid?
The IUPAC name of 2,4,5-trifluoro-3-(1,1,2,3,3,3-hexafluoropropoxy)benzoic acid (CID 139617721) is 2,4,5-trifluoro-3-(1,1,2,3,3,3-hexafluoropropoxy)benzoic acid.
What is the SMILES notation for 2,4,5-trifluoro-3-(1,1,2,3,3,3-hexafluoropropoxy)benzoic acid?
The canonical SMILES for 2,4,5-trifluoro-3-(1,1,2,3,3,3-hexafluoropropoxy)benzoic acid is O=C(O)c1cc(F)c(F)c(OC(F)(F)C(F)C(F)(F)F)c1F.
What is the InChIKey of 2,4,5-trifluoro-3-(1,1,2,3,3,3-hexafluoropropoxy)benzoic acid?
The InChIKey is HEVPAGUSSYEMAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H3F9O3/c11-3-1-2(7(20)21)4(12)6(5(3)13)22-10(18,19)8(14)9(15,16)17/h1,8H,(H,20,21).
What are the key properties of 2,4,5-trifluoro-3-(1,1,2,3,3,3-hexafluoropropoxy)benzoic acid?
2,4,5-trifluoro-3-(1,1,2,3,3,3-hexafluoropropoxy)benzoic acid has a molecular weight of 342.11 g/mol, XLogP of 3.67, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,5-trifluoro-3-(1,1,2,3,3,3-hexafluoropropoxy)benzoic acid is sourced from PubChem (CID 139617721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).