3-(2-bromo-4-chloro-5-fluorophenoxy)-4,4,4-trifluorobutanoic acid

C10H6BrClF4O3 — CID 114042848

IUPAC3-(2-bromo-4-chloro-5-fluorophenoxy)-4,4,4-trifluorobutanoic acid
SMILESO=C(O)CC(Oc1cc(F)c(Cl)cc1Br)C(F)(F)F
InChIInChI=1S/C10H6BrClF4O3/c11-4-1-5(12)6(13)2-7(4)19-8(3-9(17)18)10(14,15)16/h1-2,8H,3H2,(H,17,18)
InChIKeyJIJXZWGTHSQCDM-UHFFFAOYSA-N
MW365.50 g/mol
LogP4.03
Rot. Bonds4

About 3-(2-bromo-4-chloro-5-fluorophenoxy)-4,4,4-trifluorobutanoic acid

3-(2-bromo-4-chloro-5-fluorophenoxy)-4,4,4-trifluorobutanoic acid (PubChem CID 114042848) has the molecular formula C10H6BrClF4O3 and a molecular weight of 365.50 g/mol. Its IUPAC name is 3-(2-bromo-4-chloro-5-fluorophenoxy)-4,4,4-trifluorobutanoic acid.

Molecular Properties

Compound Name3-(2-bromo-4-chloro-5-fluorophenoxy)-4,4,4-trifluorobutanoic acid
PubChem CID114042848
Molecular FormulaC10H6BrClF4O3
Molecular Weight365.50 g/mol
Exact Mass363.91
IUPAC Name3-(2-bromo-4-chloro-5-fluorophenoxy)-4,4,4-trifluorobutanoic acid
SMILESO=C(O)CC(Oc1cc(F)c(Cl)cc1Br)C(F)(F)F
InChIInChI=1S/C10H6BrClF4O3/c11-4-1-5(12)6(13)2-7(4)19-8(3-9(17)18)10(14,15)16/h1-2,8H,3H2,(H,17,18)
InChIKeyJIJXZWGTHSQCDM-UHFFFAOYSA-N
XLogP4.03
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.50
LogP ≤ 54.03
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-(4-bromo-2-nitrophenoxy)-4,4,4-trifluorobutanoic acid
CID 65429643
2-(2-bromo-5-chloro-4-fluorophenyl)acetic acid
CID 68614790
4,4,4-trifluoro-3-(5-methyl-2-propan-2-ylphenoxy)butanoic acid
CID 63074112
3-(2-ethoxyphenoxy)-4,4,4-trifluorobutanoic acid
CID 55182429
(Z)-4-(2-bromo-4-chloro-5-fluorophenoxy)-2-ethylbut-2-enoic acid
CID 114042584
1-bromo-5-chloro-4-fluoro-2-(methylsulfanylmethoxy)benzene
CID 131020668
(3R)-3-(2-bromo-4-chlorophenoxy)butanoic acid
CID 103547713
3-[(3-chloro-4-fluorophenyl)methyl]-4,4,4-trifluorobutanoic acid
CID 82534840
5-chloro-4-fluoro-2-propan-2-yloxybenzoic acid
CID 118331973
3-(2-chloro-6-nitrophenoxy)-4,4,4-trifluorobutanoic acid
CID 107718912
4-(2-bromo-4-chloro-5-fluorophenoxy)butanehydrazide
CID 114042852
3-(4-tert-butylphenoxy)-4,4,4-trifluorobutanoic acid
CID 63074638

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromo-4-chloro-5-fluorophenoxy)-4,4,4-trifluorobutanoic acid?
The IUPAC name of 3-(2-bromo-4-chloro-5-fluorophenoxy)-4,4,4-trifluorobutanoic acid (CID 114042848) is 3-(2-bromo-4-chloro-5-fluorophenoxy)-4,4,4-trifluorobutanoic acid.
What is the SMILES notation for 3-(2-bromo-4-chloro-5-fluorophenoxy)-4,4,4-trifluorobutanoic acid?
The canonical SMILES for 3-(2-bromo-4-chloro-5-fluorophenoxy)-4,4,4-trifluorobutanoic acid is O=C(O)CC(Oc1cc(F)c(Cl)cc1Br)C(F)(F)F.
What is the InChIKey of 3-(2-bromo-4-chloro-5-fluorophenoxy)-4,4,4-trifluorobutanoic acid?
The InChIKey is JIJXZWGTHSQCDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6BrClF4O3/c11-4-1-5(12)6(13)2-7(4)19-8(3-9(17)18)10(14,15)16/h1-2,8H,3H2,(H,17,18).
What are the key properties of 3-(2-bromo-4-chloro-5-fluorophenoxy)-4,4,4-trifluorobutanoic acid?
3-(2-bromo-4-chloro-5-fluorophenoxy)-4,4,4-trifluorobutanoic acid has a molecular weight of 365.50 g/mol, XLogP of 4.03, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromo-4-chloro-5-fluorophenoxy)-4,4,4-trifluorobutanoic acid is sourced from PubChem (CID 114042848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).