benzyl 3-amino-6-chloro-2-fluorobenzoate

C14H11ClFNO2 — CID 58087305

IUPACbenzyl 3-amino-6-chloro-2-fluorobenzoate
SMILESNc1ccc(Cl)c(C(=O)OCc2ccccc2)c1F
InChIInChI=1S/C14H11ClFNO2/c15-10-6-7-11(17)13(16)12(10)14(18)19-8-9-4-2-1-3-5-9/h1-7H,8,17H2
InChIKeyBAMWVSNPLCIHRN-UHFFFAOYSA-N
MW279.70 g/mol
LogP3.42
Rot. Bonds3

About benzyl 3-amino-6-chloro-2-fluorobenzoate

benzyl 3-amino-6-chloro-2-fluorobenzoate (PubChem CID 58087305) has the molecular formula C14H11ClFNO2 and a molecular weight of 279.70 g/mol. Its IUPAC name is benzyl 3-amino-6-chloro-2-fluorobenzoate.

Molecular Properties

Compound Namebenzyl 3-amino-6-chloro-2-fluorobenzoate
PubChem CID58087305
Molecular FormulaC14H11ClFNO2
Molecular Weight279.70 g/mol
Exact Mass279.05
IUPAC Namebenzyl 3-amino-6-chloro-2-fluorobenzoate
SMILESNc1ccc(Cl)c(C(=O)OCc2ccccc2)c1F
InChIInChI=1S/C14H11ClFNO2/c15-10-6-7-11(17)13(16)12(10)14(18)19-8-9-4-2-1-3-5-9/h1-7H,8,17H2
InChIKeyBAMWVSNPLCIHRN-UHFFFAOYSA-N
XLogP3.42
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.70
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl 3-amino-6-chloro-2-fluorobenzoate?
The IUPAC name of benzyl 3-amino-6-chloro-2-fluorobenzoate (CID 58087305) is benzyl 3-amino-6-chloro-2-fluorobenzoate.
What is the SMILES notation for benzyl 3-amino-6-chloro-2-fluorobenzoate?
The canonical SMILES for benzyl 3-amino-6-chloro-2-fluorobenzoate is Nc1ccc(Cl)c(C(=O)OCc2ccccc2)c1F.
What is the InChIKey of benzyl 3-amino-6-chloro-2-fluorobenzoate?
The InChIKey is BAMWVSNPLCIHRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClFNO2/c15-10-6-7-11(17)13(16)12(10)14(18)19-8-9-4-2-1-3-5-9/h1-7H,8,17H2.
What are the key properties of benzyl 3-amino-6-chloro-2-fluorobenzoate?
benzyl 3-amino-6-chloro-2-fluorobenzoate has a molecular weight of 279.70 g/mol, XLogP of 3.42, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-amino-6-chloro-2-fluorobenzoate is sourced from PubChem (CID 58087305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).