(4-amino-2,3-difluorophenyl) benzoate

C13H9F2NO2 — CID 165356744

IUPAC(4-amino-2,3-difluorophenyl) benzoate
SMILESNc1ccc(OC(=O)c2ccccc2)c(F)c1F
InChIInChI=1S/C13H9F2NO2/c14-11-9(16)6-7-10(12(11)15)18-13(17)8-4-2-1-3-5-8/h1-7H,16H2
InChIKeyLZWDZKDPLBLEOI-UHFFFAOYSA-N
MW249.22 g/mol
LogP2.77
Rot. Bonds2

About (4-amino-2,3-difluorophenyl) benzoate

(4-amino-2,3-difluorophenyl) benzoate (PubChem CID 165356744) has the molecular formula C13H9F2NO2 and a molecular weight of 249.22 g/mol. Its IUPAC name is (4-amino-2,3-difluorophenyl) benzoate.

Molecular Properties

Compound Name(4-amino-2,3-difluorophenyl) benzoate
PubChem CID165356744
Molecular FormulaC13H9F2NO2
Molecular Weight249.22 g/mol
Exact Mass249.06
IUPAC Name(4-amino-2,3-difluorophenyl) benzoate
SMILESNc1ccc(OC(=O)c2ccccc2)c(F)c1F
InChIInChI=1S/C13H9F2NO2/c14-11-9(16)6-7-10(12(11)15)18-13(17)8-4-2-1-3-5-8/h1-7H,16H2
InChIKeyLZWDZKDPLBLEOI-UHFFFAOYSA-N
XLogP2.77
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.22
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(5-amino-2-hydroxyphenyl) benzoate
CID 12648522
(3-amino-2,6-difluorophenyl)-phenylmethanone
CID 79772791
(3-amino-4-methoxyphenyl) benzoate
CID 59041635
(2,4-dichloro-3,5,6-trifluorophenyl) benzoate
CID 101075764
(4-aminonaphthalen-1-yl) 4-aminobenzoate;(4-aminophenyl) 4-aminobenzoate
CID 162060432
(4-methylsulfanylnaphthalen-1-yl) benzoate
CID 91703997
(2-hydroxyphenyl) 4-fluorobenzoate
CID 91711747
(4-fluorophenyl) 4-benzoyloxybenzoate
CID 20782791
(1,8-dibenzoyl-7-benzoyloxynaphthalen-2-yl) benzoate
CID 139084342
(1,5-diacetyl-6-benzoyloxynaphthalen-2-yl) benzoate
CID 571452
diphenyl-[3-(2,3,4,5-tetrafluorophenoxy)carbonylphenyl]sulfanium
CID 171721648
(2-amino-4-benzoylphenyl) 3-amino-4-hydroxybenzoate
CID 57166754

Frequently Asked Questions

What is the IUPAC name of (4-amino-2,3-difluorophenyl) benzoate?
The IUPAC name of (4-amino-2,3-difluorophenyl) benzoate (CID 165356744) is (4-amino-2,3-difluorophenyl) benzoate.
What is the SMILES notation for (4-amino-2,3-difluorophenyl) benzoate?
The canonical SMILES for (4-amino-2,3-difluorophenyl) benzoate is Nc1ccc(OC(=O)c2ccccc2)c(F)c1F.
What is the InChIKey of (4-amino-2,3-difluorophenyl) benzoate?
The InChIKey is LZWDZKDPLBLEOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F2NO2/c14-11-9(16)6-7-10(12(11)15)18-13(17)8-4-2-1-3-5-8/h1-7H,16H2.
What are the key properties of (4-amino-2,3-difluorophenyl) benzoate?
(4-amino-2,3-difluorophenyl) benzoate has a molecular weight of 249.22 g/mol, XLogP of 2.77, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-2,3-difluorophenyl) benzoate is sourced from PubChem (CID 165356744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).