sodium 2-[2-[2-bromo-5-[2-chloro-4-(trifluoromethyl)phenoxy]anilino]ethoxy]acetate

C17H13BrClF3NNaO4 — CID 67922697

IUPACsodium 2-[2-[2-bromo-5-[2-chloro-4-(trifluoromethyl)phenoxy]anilino]ethoxy]acetate
SMILESO=C([O-])COCCNc1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1Br.[Na+]
InChIInChI=1S/C17H14BrClF3NO4.Na/c18-12-3-2-11(8-14(12)23-5-6-26-9-16(24)25)27-15-4-1-10(7-13(15)19)17(20,21)22;/h1-4,7-8,23H,5-6,9H2,(H,24,25);/q;+1/p-1
InChIKeyFWECMFXQJDRMER-UHFFFAOYSA-M
MW490.64 g/mol
LogP1.10
Rot. Bonds8

About sodium 2-[2-[2-bromo-5-[2-chloro-4-(trifluoromethyl)phenoxy]anilino]ethoxy]acetate

sodium 2-[2-[2-bromo-5-[2-chloro-4-(trifluoromethyl)phenoxy]anilino]ethoxy]acetate (PubChem CID 67922697) has the molecular formula C17H13BrClF3NNaO4 and a molecular weight of 490.64 g/mol. Its IUPAC name is sodium 2-[2-[2-bromo-5-[2-chloro-4-(trifluoromethyl)phenoxy]anilino]ethoxy]acetate.

Molecular Properties

Compound Namesodium 2-[2-[2-bromo-5-[2-chloro-4-(trifluoromethyl)phenoxy]anilino]ethoxy]acetate
PubChem CID67922697
Molecular FormulaC17H13BrClF3NNaO4
Molecular Weight490.64 g/mol
Exact Mass488.96
IUPAC Namesodium 2-[2-[2-bromo-5-[2-chloro-4-(trifluoromethyl)phenoxy]anilino]ethoxy]acetate
SMILESO=C([O-])COCCNc1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1Br.[Na+]
InChIInChI=1S/C17H14BrClF3NO4.Na/c18-12-3-2-11(8-14(12)23-5-6-26-9-16(24)25)27-15-4-1-10(7-13(15)19)17(20,21)22;/h1-4,7-8,23H,5-6,9H2,(H,24,25);/q;+1/p-1
InChIKeyFWECMFXQJDRMER-UHFFFAOYSA-M
XLogP1.10
TPSA70.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.64
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[5-[2-chloro-4-[chloro(difluoro)methyl]phenoxy]-2-nitroanilino]ethoxy]acetic acid
CID 57244877
sodium 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoyl]oxyacetate
CID 70597280
4-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitroanilino]-2-methylbutanoic acid
CID 70372413
2-(carboxymethoxy)-5-[2-chloro-4-(trifluoromethyl)phenoxy]benzoic acid
CID 23355677
2-[2-[3-[2-chloro-4-(trifluoromethyl)phenoxy]-4-nitrophenoxy]phenoxy]acetate
CID 19932401
3-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitroanilino]-3-methylbutanoic acid
CID 70372407
2-[2-bromo-5-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]pentanoic acid
CID 57146078
1-(4-tert-butylphenoxy)-2-chloro-4-(trifluoromethyl)benzene
CID 70799689
2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]but-2-enoic acid
CID 54400274
(Z)-2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]but-2-enoic acid
CID 70608647
N-tert-butyl-5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitroaniline
CID 70464956
1-chloro-2-(2-chloroethoxy)-4-[2-chloro-4-(trifluoromethyl)phenoxy]benzene
CID 20554022

Frequently Asked Questions

What is the IUPAC name of sodium 2-[2-[2-bromo-5-[2-chloro-4-(trifluoromethyl)phenoxy]anilino]ethoxy]acetate?
The IUPAC name of sodium 2-[2-[2-bromo-5-[2-chloro-4-(trifluoromethyl)phenoxy]anilino]ethoxy]acetate (CID 67922697) is sodium 2-[2-[2-bromo-5-[2-chloro-4-(trifluoromethyl)phenoxy]anilino]ethoxy]acetate.
What is the SMILES notation for sodium 2-[2-[2-bromo-5-[2-chloro-4-(trifluoromethyl)phenoxy]anilino]ethoxy]acetate?
The canonical SMILES for sodium 2-[2-[2-bromo-5-[2-chloro-4-(trifluoromethyl)phenoxy]anilino]ethoxy]acetate is O=C([O-])COCCNc1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1Br.[Na+].
What is the InChIKey of sodium 2-[2-[2-bromo-5-[2-chloro-4-(trifluoromethyl)phenoxy]anilino]ethoxy]acetate?
The InChIKey is FWECMFXQJDRMER-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H14BrClF3NO4.Na/c18-12-3-2-11(8-14(12)23-5-6-26-9-16(24)25)27-15-4-1-10(7-13(15)19)17(20,21)22;/h1-4,7-8,23H,5-6,9H2,(H,24,25);/q;+1/p-1.
What are the key properties of sodium 2-[2-[2-bromo-5-[2-chloro-4-(trifluoromethyl)phenoxy]anilino]ethoxy]acetate?
sodium 2-[2-[2-bromo-5-[2-chloro-4-(trifluoromethyl)phenoxy]anilino]ethoxy]acetate has a molecular weight of 490.64 g/mol, XLogP of 1.10, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[2-[2-bromo-5-[2-chloro-4-(trifluoromethyl)phenoxy]anilino]ethoxy]acetate is sourced from PubChem (CID 67922697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).