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

C14H11ClFNO3 — CID 116689734

IUPACmethyl 2-amino-5-(3-chloro-2-fluorophenoxy)benzoate
SMILESCOC(=O)c1cc(Oc2cccc(Cl)c2F)ccc1N
InChIInChI=1S/C14H11ClFNO3/c1-19-14(18)9-7-8(5-6-11(9)17)20-12-4-2-3-10(15)13(12)16/h2-7H,17H2,1H3
InChIKeyLXSMVMYOTFFGDU-UHFFFAOYSA-N
MW295.70 g/mol
LogP3.64
Rot. Bonds3

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

methyl 2-amino-5-(3-chloro-2-fluorophenoxy)benzoate (PubChem CID 116689734) has the molecular formula C14H11ClFNO3 and a molecular weight of 295.70 g/mol. Its IUPAC name is methyl 2-amino-5-(3-chloro-2-fluorophenoxy)benzoate.

Molecular Properties

Compound Namemethyl 2-amino-5-(3-chloro-2-fluorophenoxy)benzoate
PubChem CID116689734
Molecular FormulaC14H11ClFNO3
Molecular Weight295.70 g/mol
Exact Mass295.04
IUPAC Namemethyl 2-amino-5-(3-chloro-2-fluorophenoxy)benzoate
SMILESCOC(=O)c1cc(Oc2cccc(Cl)c2F)ccc1N
InChIInChI=1S/C14H11ClFNO3/c1-19-14(18)9-7-8(5-6-11(9)17)20-12-4-2-3-10(15)13(12)16/h2-7H,17H2,1H3
InChIKeyLXSMVMYOTFFGDU-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 5-amino-2-(3-chloro-2-fluorophenoxy)benzoate
CID 116689744
methyl 2-amino-5-(2-methoxyphenoxy)benzoate
CID 61306841
methyl 2-(3-chloro-2-fluorophenoxy)-4-fluorobenzoate
CID 67227707
methyl 2-amino-3-(4-chloro-3-fluorophenoxy)benzoate
CID 82716287
methyl 2-amino-5-(3-methoxyphenoxy)benzoate
CID 61313873
2-amino-5-(2-fluoro-3-methylphenoxy)benzamide
CID 107659972
(3-chloro-2-fluorophenyl)methyl 2-amino-5-methoxybenzoate
CID 102858198
ethyl 2-amino-5-(2-chloro-4-fluorophenoxy)benzoate
CID 63423263
methyl 2-amino-5-methoxybenzoate
CID 13052275
methyl 2-amino-5-(3,5-dichloro-4-fluoroanilino)benzoate
CID 107577624
methyl 2-amino-5-(2,3-difluorophenoxy)-4-fluorobenzoate
CID 63036791
4-(3-chloro-2-fluorophenoxy)-2-propoxyaniline
CID 116688595

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-5-(3-chloro-2-fluorophenoxy)benzoate?
The IUPAC name of methyl 2-amino-5-(3-chloro-2-fluorophenoxy)benzoate (CID 116689734) is methyl 2-amino-5-(3-chloro-2-fluorophenoxy)benzoate.
What is the SMILES notation for methyl 2-amino-5-(3-chloro-2-fluorophenoxy)benzoate?
The canonical SMILES for methyl 2-amino-5-(3-chloro-2-fluorophenoxy)benzoate is COC(=O)c1cc(Oc2cccc(Cl)c2F)ccc1N.
What is the InChIKey of methyl 2-amino-5-(3-chloro-2-fluorophenoxy)benzoate?
The InChIKey is LXSMVMYOTFFGDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClFNO3/c1-19-14(18)9-7-8(5-6-11(9)17)20-12-4-2-3-10(15)13(12)16/h2-7H,17H2,1H3.
What are the key properties of methyl 2-amino-5-(3-chloro-2-fluorophenoxy)benzoate?
methyl 2-amino-5-(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 2-amino-5-(3-chloro-2-fluorophenoxy)benzoate is sourced from PubChem (CID 116689734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).