2,2-difluoroethyl 4-amino-2-chlorobenzoate

C9H8ClF2NO2 — CID 61322786

IUPAC2,2-difluoroethyl 4-amino-2-chlorobenzoate
SMILESNc1ccc(C(=O)OCC(F)F)c(Cl)c1
InChIInChI=1S/C9H8ClF2NO2/c10-7-3-5(13)1-2-6(7)9(14)15-4-8(11)12/h1-3,8H,4,13H2
InChIKeyCAFOQJCJRWVPKH-UHFFFAOYSA-N
MW235.62 g/mol
LogP2.34
Rot. Bonds3

About 2,2-difluoroethyl 4-amino-2-chlorobenzoate

2,2-difluoroethyl 4-amino-2-chlorobenzoate (PubChem CID 61322786) has the molecular formula C9H8ClF2NO2 and a molecular weight of 235.62 g/mol. Its IUPAC name is 2,2-difluoroethyl 4-amino-2-chlorobenzoate.

Molecular Properties

Compound Name2,2-difluoroethyl 4-amino-2-chlorobenzoate
PubChem CID61322786
Molecular FormulaC9H8ClF2NO2
Molecular Weight235.62 g/mol
Exact Mass235.02
IUPAC Name2,2-difluoroethyl 4-amino-2-chlorobenzoate
SMILESNc1ccc(C(=O)OCC(F)F)c(Cl)c1
InChIInChI=1S/C9H8ClF2NO2/c10-7-3-5(13)1-2-6(7)9(14)15-4-8(11)12/h1-3,8H,4,13H2
InChIKeyCAFOQJCJRWVPKH-UHFFFAOYSA-N
XLogP2.34
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.62
LogP ≤ 52.34
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

2-hydroxyethyl 4-amino-2-chlorobenzoate
CID 61322216
cyanomethyl 4-amino-2-chlorobenzoate
CID 61237944
4,4,4-trifluorobutyl 4-amino-2-chlorobenzoate
CID 115517880
(4-fluorophenyl)methyl 4-amino-2-chlorobenzoate
CID 61236840
[4-(hydroxymethyl)phenyl]methyl 4-amino-2-chlorobenzoate
CID 115970023
2-(propan-2-ylamino)ethyl 4-amino-2-chlorobenzoate
CID 24835033
[2-(2-methylpropylamino)-2-oxoethyl] 4-amino-2-chlorobenzoate
CID 61320883
(2,3-difluorophenyl)methyl 4-amino-2-chlorobenzoate
CID 61238817
2-(4-amino-2-chlorobenzoyl)oxybutanoic acid
CID 64662601
3-ethoxypropyl 4-amino-2-chlorobenzoate
CID 65180615
(2,6-dimethylphenyl)methyl 4-amino-2-chlorobenzoate
CID 78998446
2,2-difluoroethyl 2-aminobenzoate
CID 61321077

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoroethyl 4-amino-2-chlorobenzoate?
The IUPAC name of 2,2-difluoroethyl 4-amino-2-chlorobenzoate (CID 61322786) is 2,2-difluoroethyl 4-amino-2-chlorobenzoate.
What is the SMILES notation for 2,2-difluoroethyl 4-amino-2-chlorobenzoate?
The canonical SMILES for 2,2-difluoroethyl 4-amino-2-chlorobenzoate is Nc1ccc(C(=O)OCC(F)F)c(Cl)c1.
What is the InChIKey of 2,2-difluoroethyl 4-amino-2-chlorobenzoate?
The InChIKey is CAFOQJCJRWVPKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClF2NO2/c10-7-3-5(13)1-2-6(7)9(14)15-4-8(11)12/h1-3,8H,4,13H2.
What are the key properties of 2,2-difluoroethyl 4-amino-2-chlorobenzoate?
2,2-difluoroethyl 4-amino-2-chlorobenzoate has a molecular weight of 235.62 g/mol, XLogP of 2.34, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoroethyl 4-amino-2-chlorobenzoate is sourced from PubChem (CID 61322786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).