propan-2-yl 2-amino-3-chloro-4-(difluoromethyl)benzoate

C11H12ClF2NO2 — CID 104721946

IUPACpropan-2-yl 2-amino-3-chloro-4-(difluoromethyl)benzoate
SMILESCC(C)OC(=O)c1ccc(C(F)F)c(Cl)c1N
InChIInChI=1S/C11H12ClF2NO2/c1-5(2)17-11(16)7-4-3-6(10(13)14)8(12)9(7)15/h3-5,10H,15H2,1-2H3
InChIKeyJPAQHGQTXBBIGI-UHFFFAOYSA-N
MW263.67 g/mol
LogP3.42
Rot. Bonds3

About propan-2-yl 2-amino-3-chloro-4-(difluoromethyl)benzoate

propan-2-yl 2-amino-3-chloro-4-(difluoromethyl)benzoate (PubChem CID 104721946) has the molecular formula C11H12ClF2NO2 and a molecular weight of 263.67 g/mol. Its IUPAC name is propan-2-yl 2-amino-3-chloro-4-(difluoromethyl)benzoate.

Molecular Properties

Compound Namepropan-2-yl 2-amino-3-chloro-4-(difluoromethyl)benzoate
PubChem CID104721946
Molecular FormulaC11H12ClF2NO2
Molecular Weight263.67 g/mol
Exact Mass263.05
IUPAC Namepropan-2-yl 2-amino-3-chloro-4-(difluoromethyl)benzoate
SMILESCC(C)OC(=O)c1ccc(C(F)F)c(Cl)c1N
InChIInChI=1S/C11H12ClF2NO2/c1-5(2)17-11(16)7-4-3-6(10(13)14)8(12)9(7)15/h3-5,10H,15H2,1-2H3
InChIKeyJPAQHGQTXBBIGI-UHFFFAOYSA-N
XLogP3.42
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.67
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 propan-2-yl 2-amino-3-chloro-4-(difluoromethyl)benzoate?
The IUPAC name of propan-2-yl 2-amino-3-chloro-4-(difluoromethyl)benzoate (CID 104721946) is propan-2-yl 2-amino-3-chloro-4-(difluoromethyl)benzoate.
What is the SMILES notation for propan-2-yl 2-amino-3-chloro-4-(difluoromethyl)benzoate?
The canonical SMILES for propan-2-yl 2-amino-3-chloro-4-(difluoromethyl)benzoate is CC(C)OC(=O)c1ccc(C(F)F)c(Cl)c1N.
What is the InChIKey of propan-2-yl 2-amino-3-chloro-4-(difluoromethyl)benzoate?
The InChIKey is JPAQHGQTXBBIGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClF2NO2/c1-5(2)17-11(16)7-4-3-6(10(13)14)8(12)9(7)15/h3-5,10H,15H2,1-2H3.
What are the key properties of propan-2-yl 2-amino-3-chloro-4-(difluoromethyl)benzoate?
propan-2-yl 2-amino-3-chloro-4-(difluoromethyl)benzoate has a molecular weight of 263.67 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 propan-2-yl 2-amino-3-chloro-4-(difluoromethyl)benzoate is sourced from PubChem (CID 104721946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).