methyl 5-amino-2-(3-bromo-4-fluorophenoxy)-3-chlorobenzoate

C14H10BrClFNO3 — CID 107198122

IUPACmethyl 5-amino-2-(3-bromo-4-fluorophenoxy)-3-chlorobenzoate
SMILESCOC(=O)c1cc(N)cc(Cl)c1Oc1ccc(F)c(Br)c1
InChIInChI=1S/C14H10BrClFNO3/c1-20-14(19)9-4-7(18)5-11(16)13(9)21-8-2-3-12(17)10(15)6-8/h2-6H,18H2,1H3
InChIKeyLHVKYSBTSKKJAZ-UHFFFAOYSA-N
MW374.59 g/mol
LogP4.40
Rot. Bonds3

About methyl 5-amino-2-(3-bromo-4-fluorophenoxy)-3-chlorobenzoate

methyl 5-amino-2-(3-bromo-4-fluorophenoxy)-3-chlorobenzoate (PubChem CID 107198122) has the molecular formula C14H10BrClFNO3 and a molecular weight of 374.59 g/mol. Its IUPAC name is methyl 5-amino-2-(3-bromo-4-fluorophenoxy)-3-chlorobenzoate.

Molecular Properties

Compound Namemethyl 5-amino-2-(3-bromo-4-fluorophenoxy)-3-chlorobenzoate
PubChem CID107198122
Molecular FormulaC14H10BrClFNO3
Molecular Weight374.59 g/mol
Exact Mass372.95
IUPAC Namemethyl 5-amino-2-(3-bromo-4-fluorophenoxy)-3-chlorobenzoate
SMILESCOC(=O)c1cc(N)cc(Cl)c1Oc1ccc(F)c(Br)c1
InChIInChI=1S/C14H10BrClFNO3/c1-20-14(19)9-4-7(18)5-11(16)13(9)21-8-2-3-12(17)10(15)6-8/h2-6H,18H2,1H3
InChIKeyLHVKYSBTSKKJAZ-UHFFFAOYSA-N
XLogP4.40
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.59
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-amino-3-chloro-2-(4-ethylphenoxy)benzoate
CID 107197223
methyl 5-amino-3-chloro-2-[4-(hydroxymethyl)phenoxy]benzoate
CID 107197740
methyl 5-amino-3-chloro-2-pyridin-3-yloxybenzoate
CID 107197176
5-amino-3-chloro-2-(4-methoxyphenoxy)benzoic acid
CID 107197281
methyl 5-amino-3-chloro-2-(4-fluoro-2-methylphenoxy)benzoate
CID 107198080
3,5-dichloro-4-(3-chloro-4-fluorophenoxy)aniline
CID 106891029
methyl 5-amino-3-chloro-2-(1-methoxypropan-2-yloxy)benzoate
CID 107197921
5-amino-2-(3-bromo-4-fluorophenoxy)benzamide
CID 83234649
5-amino-3-chloro-2-(2-fluoro-5-methoxyanilino)benzamide
CID 107196316
methyl 5-amino-3-chloro-2-(2-cyanophenoxy)benzoate
CID 107197335
1-[2-amino-4-(3-bromo-4-fluorophenoxy)phenyl]ethanone
CID 104529391
5-amino-3-chloro-2-(4-methylsulfanylphenoxy)benzoic acid
CID 107197883

Frequently Asked Questions

What is the IUPAC name of methyl 5-amino-2-(3-bromo-4-fluorophenoxy)-3-chlorobenzoate?
The IUPAC name of methyl 5-amino-2-(3-bromo-4-fluorophenoxy)-3-chlorobenzoate (CID 107198122) is methyl 5-amino-2-(3-bromo-4-fluorophenoxy)-3-chlorobenzoate.
What is the SMILES notation for methyl 5-amino-2-(3-bromo-4-fluorophenoxy)-3-chlorobenzoate?
The canonical SMILES for methyl 5-amino-2-(3-bromo-4-fluorophenoxy)-3-chlorobenzoate is COC(=O)c1cc(N)cc(Cl)c1Oc1ccc(F)c(Br)c1.
What is the InChIKey of methyl 5-amino-2-(3-bromo-4-fluorophenoxy)-3-chlorobenzoate?
The InChIKey is LHVKYSBTSKKJAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrClFNO3/c1-20-14(19)9-4-7(18)5-11(16)13(9)21-8-2-3-12(17)10(15)6-8/h2-6H,18H2,1H3.
What are the key properties of methyl 5-amino-2-(3-bromo-4-fluorophenoxy)-3-chlorobenzoate?
methyl 5-amino-2-(3-bromo-4-fluorophenoxy)-3-chlorobenzoate has a molecular weight of 374.59 g/mol, XLogP of 4.40, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-amino-2-(3-bromo-4-fluorophenoxy)-3-chlorobenzoate is sourced from PubChem (CID 107198122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).