Ethyl 2-(2-amino-5-chlorophenyl)-2,2-difluoroacetate

C10H10ClF2NO2 — CID 140207181

IUPACethyl 2-(2-amino-5-chlorophenyl)-2,2-difluoroacetate
SMILESCCOC(=O)C(C1=C(C=CC(=C1)Cl)N)(F)F
InChIInChI=1S/C10H10ClF2NO2/c1-2-16-9(15)10(12,13)7-5-6(11)3-4-8(7)14/h3-5H,2,14H2,1H3
InChIKeyJTYKYGJFHPBSRS-UHFFFAOYSA-N
MW249.64 g/mol
LogP2.80
Rot. Bonds4

About Ethyl 2-(2-amino-5-chlorophenyl)-2,2-difluoroacetate

Ethyl 2-(2-amino-5-chlorophenyl)-2,2-difluoroacetate (PubChem CID 140207181) has the molecular formula C10H10ClF2NO2 and a molecular weight of 249.64 g/mol. Its IUPAC name is ethyl 2-(2-amino-5-chlorophenyl)-2,2-difluoroacetate.

Molecular Properties

Compound NameEthyl 2-(2-amino-5-chlorophenyl)-2,2-difluoroacetate
PubChem CID140207181
Molecular FormulaC10H10ClF2NO2
Molecular Weight249.64 g/mol
Exact Mass249.04
IUPAC Nameethyl 2-(2-amino-5-chlorophenyl)-2,2-difluoroacetate
SMILESCCOC(=O)C(C1=C(C=CC(=C1)Cl)N)(F)F
InChIInChI=1S/C10H10ClF2NO2/c1-2-16-9(15)10(12,13)7-5-6(11)3-4-8(7)14/h3-5H,2,14H2,1H3
InChIKeyJTYKYGJFHPBSRS-UHFFFAOYSA-N
XLogP2.80
TPSA52.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity263

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.64
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of Ethyl 2-(2-amino-5-chlorophenyl)-2,2-difluoroacetate?
The IUPAC name of Ethyl 2-(2-amino-5-chlorophenyl)-2,2-difluoroacetate (CID 140207181) is ethyl 2-(2-amino-5-chlorophenyl)-2,2-difluoroacetate.
What is the SMILES notation for Ethyl 2-(2-amino-5-chlorophenyl)-2,2-difluoroacetate?
The canonical SMILES for Ethyl 2-(2-amino-5-chlorophenyl)-2,2-difluoroacetate is CCOC(=O)C(C1=C(C=CC(=C1)Cl)N)(F)F.
What is the InChIKey of Ethyl 2-(2-amino-5-chlorophenyl)-2,2-difluoroacetate?
The InChIKey is JTYKYGJFHPBSRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClF2NO2/c1-2-16-9(15)10(12,13)7-5-6(11)3-4-8(7)14/h3-5H,2,14H2,1H3.
What are the key properties of Ethyl 2-(2-amino-5-chlorophenyl)-2,2-difluoroacetate?
Ethyl 2-(2-amino-5-chlorophenyl)-2,2-difluoroacetate has a molecular weight of 249.64 g/mol, XLogP of 2.80, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for Ethyl 2-(2-amino-5-chlorophenyl)-2,2-difluoroacetate is sourced from PubChem (CID 140207181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).