methyl 5-amino-2-(3-chloro-2-fluorophenoxy)benzoate

C14H11ClFNO3 — CID 116689744

IUPACmethyl 5-amino-2-(3-chloro-2-fluorophenoxy)benzoate
SMILESCOC(=O)c1cc(N)ccc1Oc1cccc(Cl)c1F
InChIInChI=1S/C14H11ClFNO3/c1-19-14(18)9-7-8(17)5-6-11(9)20-12-4-2-3-10(15)13(12)16/h2-7H,17H2,1H3
InChIKeyXYNGCPSMVNHGJL-UHFFFAOYSA-N
MW295.70 g/mol
LogP3.64
Rot. Bonds3

About methyl 5-amino-2-(3-chloro-2-fluorophenoxy)benzoate

methyl 5-amino-2-(3-chloro-2-fluorophenoxy)benzoate (PubChem CID 116689744) has the molecular formula C14H11ClFNO3 and a molecular weight of 295.70 g/mol. Its IUPAC name is methyl 5-amino-2-(3-chloro-2-fluorophenoxy)benzoate.

Molecular Properties

Compound Namemethyl 5-amino-2-(3-chloro-2-fluorophenoxy)benzoate
PubChem CID116689744
Molecular FormulaC14H11ClFNO3
Molecular Weight295.70 g/mol
Exact Mass295.04
IUPAC Namemethyl 5-amino-2-(3-chloro-2-fluorophenoxy)benzoate
SMILESCOC(=O)c1cc(N)ccc1Oc1cccc(Cl)c1F
InChIInChI=1S/C14H11ClFNO3/c1-19-14(18)9-7-8(17)5-6-11(9)20-12-4-2-3-10(15)13(12)16/h2-7H,17H2,1H3
InChIKeyXYNGCPSMVNHGJL-UHFFFAOYSA-N
XLogP3.64
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.70
LogP ≤ 53.64
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 2-(3-chloro-2-fluorophenoxy)-4-fluorobenzoate
CID 67227707
methyl 2-amino-5-(3-chloro-2-fluorophenoxy)benzoate
CID 116689734
methyl 5-amino-2-(3-fluorophenoxy)benzoate
CID 61307733
4-amino-2-(3-chloro-2-fluorophenoxy)benzamide
CID 116688642
methyl 5-amino-2-(2-bromophenoxy)benzoate
CID 61305622
methyl 5-amino-2-[(2-chloro-6-fluorophenyl)methoxy]benzoate
CID 106955704
methyl 5-amino-2-(4-bromo-2,5-dichlorophenoxy)benzoate
CID 107659951
methyl 5-amino-2-(3,5-difluorophenoxy)benzoate
CID 62783761
methyl 5-amino-2-chlorobenzoate
CID 5200412
methyl 5-amino-2-phenoxybenzoate
CID 23019285
methyl 5-amino-2-(3-methoxycarbonylphenoxy)benzoate
CID 22731359
methyl 5-amino-2-(2-chloroanilino)benzoate
CID 61305288

Frequently Asked Questions

What is the IUPAC name of methyl 5-amino-2-(3-chloro-2-fluorophenoxy)benzoate?
The IUPAC name of methyl 5-amino-2-(3-chloro-2-fluorophenoxy)benzoate (CID 116689744) is methyl 5-amino-2-(3-chloro-2-fluorophenoxy)benzoate.
What is the SMILES notation for methyl 5-amino-2-(3-chloro-2-fluorophenoxy)benzoate?
The canonical SMILES for methyl 5-amino-2-(3-chloro-2-fluorophenoxy)benzoate is COC(=O)c1cc(N)ccc1Oc1cccc(Cl)c1F.
What is the InChIKey of methyl 5-amino-2-(3-chloro-2-fluorophenoxy)benzoate?
The InChIKey is XYNGCPSMVNHGJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClFNO3/c1-19-14(18)9-7-8(17)5-6-11(9)20-12-4-2-3-10(15)13(12)16/h2-7H,17H2,1H3.
What are the key properties of methyl 5-amino-2-(3-chloro-2-fluorophenoxy)benzoate?
methyl 5-amino-2-(3-chloro-2-fluorophenoxy)benzoate has a molecular weight of 295.70 g/mol, XLogP of 3.64, 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-chloro-2-fluorophenoxy)benzoate is sourced from PubChem (CID 116689744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).