propan-2-yl 2-amino-3-chloro-5-fluorobenzoate

C10H11ClFNO2 — CID 60837142

IUPACpropan-2-yl 2-amino-3-chloro-5-fluorobenzoate
SMILESCC(C)OC(=O)c1cc(F)cc(Cl)c1N
InChIInChI=1S/C10H11ClFNO2/c1-5(2)15-10(14)7-3-6(12)4-8(11)9(7)13/h3-5H,13H2,1-2H3
InChIKeyHBEGISBYAOBWNW-UHFFFAOYSA-N
MW231.65 g/mol
LogP2.63
Rot. Bonds2

About propan-2-yl 2-amino-3-chloro-5-fluorobenzoate

propan-2-yl 2-amino-3-chloro-5-fluorobenzoate (PubChem CID 60837142) has the molecular formula C10H11ClFNO2 and a molecular weight of 231.65 g/mol. Its IUPAC name is propan-2-yl 2-amino-3-chloro-5-fluorobenzoate.

Molecular Properties

Compound Namepropan-2-yl 2-amino-3-chloro-5-fluorobenzoate
PubChem CID60837142
Molecular FormulaC10H11ClFNO2
Molecular Weight231.65 g/mol
Exact Mass231.05
IUPAC Namepropan-2-yl 2-amino-3-chloro-5-fluorobenzoate
SMILESCC(C)OC(=O)c1cc(F)cc(Cl)c1N
InChIInChI=1S/C10H11ClFNO2/c1-5(2)15-10(14)7-3-6(12)4-8(11)9(7)13/h3-5H,13H2,1-2H3
InChIKeyHBEGISBYAOBWNW-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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Related Compounds

1-(2-amino-3-chloro-5-fluorophenyl)ethanone
CID 67511652
propan-2-yl 2-chloro-5-fluorobenzoate
CID 130658316
propan-2-yl 2-amino-6-chloro-4-fluorobenzoate
CID 81040826
propan-2-yl 2-amino-3-fluoro-5-methylbenzoate
CID 60835805
propan-2-yl 2-chloro-5-fluoro-3-(trifluoromethyl)benzoate
CID 146035158
propan-2-yl 2-amino-4,5-difluorobenzoate
CID 60835801
propan-2-yl 2-chloro-4-fluoro-5-methylbenzoate
CID 22955956
propan-2-yl 2-amino-5-bromo-3-fluoro-4-methylbenzoate
CID 107367808
1-(2-amino-3-chloro-5-fluorophenyl)-2-bromoethanone
CID 171021726
propan-2-yl 2-amino-3-bromo-5-methylbenzoate
CID 60835807
propan-2-yl 6-amino-4-chloro-2,3-difluorobenzoate
CID 171089004
propan-2-yl 2,5-difluoropyridine-3-carboxylate
CID 133059569

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-amino-3-chloro-5-fluorobenzoate?
The IUPAC name of propan-2-yl 2-amino-3-chloro-5-fluorobenzoate (CID 60837142) is propan-2-yl 2-amino-3-chloro-5-fluorobenzoate.
What is the SMILES notation for propan-2-yl 2-amino-3-chloro-5-fluorobenzoate?
The canonical SMILES for propan-2-yl 2-amino-3-chloro-5-fluorobenzoate is CC(C)OC(=O)c1cc(F)cc(Cl)c1N.
What is the InChIKey of propan-2-yl 2-amino-3-chloro-5-fluorobenzoate?
The InChIKey is HBEGISBYAOBWNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClFNO2/c1-5(2)15-10(14)7-3-6(12)4-8(11)9(7)13/h3-5H,13H2,1-2H3.
What are the key properties of propan-2-yl 2-amino-3-chloro-5-fluorobenzoate?
propan-2-yl 2-amino-3-chloro-5-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 2-amino-3-chloro-5-fluorobenzoate is sourced from PubChem (CID 60837142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).