sodium;2-bromoacetic acid;4-chloro-3-(trifluoromethyl)phenol;2-[4-chloro-3-(trifluoromethyl)phenoxy]acetic acid;hydroxide

C18H14BrCl2F6NaO7 — CID 167578511

IUPACsodium;2-bromoacetic acid;4-chloro-3-(trifluoromethyl)phenol;2-[4-chloro-3-(trifluoromethyl)phenoxy]acetic acid;hydroxide
SMILESO=C(O)CBr.O=C(O)COc1ccc(Cl)c(C(F)(F)F)c1.Oc1ccc(Cl)c(C(F)(F)F)c1.[Na+].[OH-]
InChIInChI=1S/C9H6ClF3O3.C7H4ClF3O.C2H3BrO2.Na.H2O/c10-7-2-1-5(16-4-8(14)15)3-6(7)9(11,12)13;8-6-2-1-4(12)3-5(6)7(9,10)11;3-1-2(4)5;;/h1-3H,4H2,(H,14,15);1-3,12H;1H2,(H,4,5);;1H2/q;;;+1;/p-1
InChIKeyGVVUPBYEGXDMDD-UHFFFAOYSA-M
MW630.09 g/mol
LogP3.18
Rot. Bonds4

About sodium;2-bromoacetic acid;4-chloro-3-(trifluoromethyl)phenol;2-[4-chloro-3-(trifluoromethyl)phenoxy]acetic acid;hydroxide

sodium;2-bromoacetic acid;4-chloro-3-(trifluoromethyl)phenol;2-[4-chloro-3-(trifluoromethyl)phenoxy]acetic acid;hydroxide (PubChem CID 167578511) has the molecular formula C18H14BrCl2F6NaO7 and a molecular weight of 630.09 g/mol. Its IUPAC name is sodium;2-bromoacetic acid;4-chloro-3-(trifluoromethyl)phenol;2-[4-chloro-3-(trifluoromethyl)phenoxy]acetic acid;hydroxide.

Molecular Properties

Compound Namesodium;2-bromoacetic acid;4-chloro-3-(trifluoromethyl)phenol;2-[4-chloro-3-(trifluoromethyl)phenoxy]acetic acid;hydroxide
PubChem CID167578511
Molecular FormulaC18H14BrCl2F6NaO7
Molecular Weight630.09 g/mol
Exact Mass627.91
IUPAC Namesodium;2-bromoacetic acid;4-chloro-3-(trifluoromethyl)phenol;2-[4-chloro-3-(trifluoromethyl)phenoxy]acetic acid;hydroxide
SMILESO=C(O)CBr.O=C(O)COc1ccc(Cl)c(C(F)(F)F)c1.Oc1ccc(Cl)c(C(F)(F)F)c1.[Na+].[OH-]
InChIInChI=1S/C9H6ClF3O3.C7H4ClF3O.C2H3BrO2.Na.H2O/c10-7-2-1-5(16-4-8(14)15)3-6(7)9(11,12)13;8-6-2-1-4(12)3-5(6)7(9,10)11;3-1-2(4)5;;/h1-3H,4H2,(H,14,15);1-3,12H;1H2,(H,4,5);;1H2/q;;;+1;/p-1
InChIKeyGVVUPBYEGXDMDD-UHFFFAOYSA-M
XLogP3.18
TPSA134.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500630.09
LogP ≤ 53.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze sodium;2-bromoacetic acid;4-chloro-3-(trifluoromethyl)phenol;2-[4-chloro-3-(trifluoromethyl)phenoxy]acetic acid;hydroxide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of sodium;2-bromoacetic acid;4-chloro-3-(trifluoromethyl)phenol;2-[4-chloro-3-(trifluoromethyl)phenoxy]acetic acid;hydroxide?
The IUPAC name of sodium;2-bromoacetic acid;4-chloro-3-(trifluoromethyl)phenol;2-[4-chloro-3-(trifluoromethyl)phenoxy]acetic acid;hydroxide (CID 167578511) is sodium;2-bromoacetic acid;4-chloro-3-(trifluoromethyl)phenol;2-[4-chloro-3-(trifluoromethyl)phenoxy]acetic acid;hydroxide.
What is the SMILES notation for sodium;2-bromoacetic acid;4-chloro-3-(trifluoromethyl)phenol;2-[4-chloro-3-(trifluoromethyl)phenoxy]acetic acid;hydroxide?
The canonical SMILES for sodium;2-bromoacetic acid;4-chloro-3-(trifluoromethyl)phenol;2-[4-chloro-3-(trifluoromethyl)phenoxy]acetic acid;hydroxide is O=C(O)CBr.O=C(O)COc1ccc(Cl)c(C(F)(F)F)c1.Oc1ccc(Cl)c(C(F)(F)F)c1.[Na+].[OH-].
What is the InChIKey of sodium;2-bromoacetic acid;4-chloro-3-(trifluoromethyl)phenol;2-[4-chloro-3-(trifluoromethyl)phenoxy]acetic acid;hydroxide?
The InChIKey is GVVUPBYEGXDMDD-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H6ClF3O3.C7H4ClF3O.C2H3BrO2.Na.H2O/c10-7-2-1-5(16-4-8(14)15)3-6(7)9(11,12)13;8-6-2-1-4(12)3-5(6)7(9,10)11;3-1-2(4)5;;/h1-3H,4H2,(H,14,15);1-3,12H;1H2,(H,4,5);;1H2/q;;;+1;/p-1.
What are the key properties of sodium;2-bromoacetic acid;4-chloro-3-(trifluoromethyl)phenol;2-[4-chloro-3-(trifluoromethyl)phenoxy]acetic acid;hydroxide?
sodium;2-bromoacetic acid;4-chloro-3-(trifluoromethyl)phenol;2-[4-chloro-3-(trifluoromethyl)phenoxy]acetic acid;hydroxide has a molecular weight of 630.09 g/mol, XLogP of 3.18, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;2-bromoacetic acid;4-chloro-3-(trifluoromethyl)phenol;2-[4-chloro-3-(trifluoromethyl)phenoxy]acetic acid;hydroxide is sourced from PubChem (CID 167578511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).