2,2-difluoroethyl 2-aminobenzoate

C9H9F2NO2 — CID 61321077

IUPAC2,2-difluoroethyl 2-aminobenzoate
SMILESNc1ccccc1C(=O)OCC(F)F
InChIInChI=1S/C9H9F2NO2/c10-8(11)5-14-9(13)6-3-1-2-4-7(6)12/h1-4,8H,5,12H2
InChIKeyDWEXSAVGXABLRQ-UHFFFAOYSA-N
MW201.17 g/mol
LogP1.69
Rot. Bonds3

About 2,2-difluoroethyl 2-aminobenzoate

2,2-difluoroethyl 2-aminobenzoate (PubChem CID 61321077) has the molecular formula C9H9F2NO2 and a molecular weight of 201.17 g/mol. Its IUPAC name is 2,2-difluoroethyl 2-aminobenzoate.

Molecular Properties

Compound Name2,2-difluoroethyl 2-aminobenzoate
PubChem CID61321077
Molecular FormulaC9H9F2NO2
Molecular Weight201.17 g/mol
Exact Mass201.06
IUPAC Name2,2-difluoroethyl 2-aminobenzoate
SMILESNc1ccccc1C(=O)OCC(F)F
InChIInChI=1S/C9H9F2NO2/c10-8(11)5-14-9(13)6-3-1-2-4-7(6)12/h1-4,8H,5,12H2
InChIKeyDWEXSAVGXABLRQ-UHFFFAOYSA-N
XLogP1.69
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.17
LogP ≤ 51.69
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

[(2S)-2-amino-2-phenylethyl] 2-aminobenzoate
CID 11747228
[(2S)-2-amino-3-methylbutyl] 2-aminobenzoate
CID 10977037
3-hydroxypentyl 2-aminobenzoate
CID 141469821
methylsulfanylmethyl 2-aminobenzoate
CID 67665029
1,3-dihydroxypropan-2-yl 2-aminobenzoate
CID 67638206
2,2-difluoroethyl 4-amino-2-chlorobenzoate
CID 61322786
(1,1,2,3,3-pentadeuterio-2,3-dihydroxypropyl) 2-aminobenzoate
CID 162641574
(5-bromothiophen-2-yl)methyl 2-aminobenzoate
CID 61322219
2,2-difluoroethyl 3-(2-aminophenoxy)propanoate
CID 61321548
4-methylpentan-2-yl 2-aminobenzoate
CID 61278616
3-methoxypropyl 2-aminobenzoate
CID 61278385
2-(2-ethoxyethoxy)ethyl 2-aminobenzoate
CID 82096864

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoroethyl 2-aminobenzoate?
The IUPAC name of 2,2-difluoroethyl 2-aminobenzoate (CID 61321077) is 2,2-difluoroethyl 2-aminobenzoate.
What is the SMILES notation for 2,2-difluoroethyl 2-aminobenzoate?
The canonical SMILES for 2,2-difluoroethyl 2-aminobenzoate is Nc1ccccc1C(=O)OCC(F)F.
What is the InChIKey of 2,2-difluoroethyl 2-aminobenzoate?
The InChIKey is DWEXSAVGXABLRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F2NO2/c10-8(11)5-14-9(13)6-3-1-2-4-7(6)12/h1-4,8H,5,12H2.
What are the key properties of 2,2-difluoroethyl 2-aminobenzoate?
2,2-difluoroethyl 2-aminobenzoate has a molecular weight of 201.17 g/mol, XLogP of 1.69, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoroethyl 2-aminobenzoate is sourced from PubChem (CID 61321077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).