propan-2-yl 3-amino-2-chloro-6-fluorobenzoate

C10H11ClFNO2 — CID 135395557

IUPACpropan-2-yl 3-amino-2-chloro-6-fluorobenzoate
SMILESCC(C)OC(=O)c1c(F)ccc(N)c1Cl
InChIInChI=1S/C10H11ClFNO2/c1-5(2)15-10(14)8-6(12)3-4-7(13)9(8)11/h3-5H,13H2,1-2H3
InChIKeyOUSLKLXDYOCLRW-UHFFFAOYSA-N
MW231.65 g/mol
LogP2.63
Rot. Bonds2

About propan-2-yl 3-amino-2-chloro-6-fluorobenzoate

propan-2-yl 3-amino-2-chloro-6-fluorobenzoate (PubChem CID 135395557) has the molecular formula C10H11ClFNO2 and a molecular weight of 231.65 g/mol. Its IUPAC name is propan-2-yl 3-amino-2-chloro-6-fluorobenzoate.

Molecular Properties

Compound Namepropan-2-yl 3-amino-2-chloro-6-fluorobenzoate
PubChem CID135395557
Molecular FormulaC10H11ClFNO2
Molecular Weight231.65 g/mol
Exact Mass231.05
IUPAC Namepropan-2-yl 3-amino-2-chloro-6-fluorobenzoate
SMILESCC(C)OC(=O)c1c(F)ccc(N)c1Cl
InChIInChI=1S/C10H11ClFNO2/c1-5(2)15-10(14)8-6(12)3-4-7(13)9(8)11/h3-5H,13H2,1-2H3
InChIKeyOUSLKLXDYOCLRW-UHFFFAOYSA-N
XLogP2.63
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.65
LogP ≤ 52.63
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 propan-2-yl 3-amino-2-chloro-6-fluorobenzoate?
The IUPAC name of propan-2-yl 3-amino-2-chloro-6-fluorobenzoate (CID 135395557) is propan-2-yl 3-amino-2-chloro-6-fluorobenzoate.
What is the SMILES notation for propan-2-yl 3-amino-2-chloro-6-fluorobenzoate?
The canonical SMILES for propan-2-yl 3-amino-2-chloro-6-fluorobenzoate is CC(C)OC(=O)c1c(F)ccc(N)c1Cl.
What is the InChIKey of propan-2-yl 3-amino-2-chloro-6-fluorobenzoate?
The InChIKey is OUSLKLXDYOCLRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClFNO2/c1-5(2)15-10(14)8-6(12)3-4-7(13)9(8)11/h3-5H,13H2,1-2H3.
What are the key properties of propan-2-yl 3-amino-2-chloro-6-fluorobenzoate?
propan-2-yl 3-amino-2-chloro-6-fluorobenzoate has a molecular weight of 231.65 g/mol, XLogP of 2.63, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-amino-2-chloro-6-fluorobenzoate is sourced from PubChem (CID 135395557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).