(2,3-difluorophenyl)methyl 5-amino-2,4-difluorobenzoate

C14H9F4NO2 — CID 61315619

IUPAC(2,3-difluorophenyl)methyl 5-amino-2,4-difluorobenzoate
SMILESNc1cc(C(=O)OCc2cccc(F)c2F)c(F)cc1F
InChIInChI=1S/C14H9F4NO2/c15-9-3-1-2-7(13(9)18)6-21-14(20)8-4-12(19)11(17)5-10(8)16/h1-5H,6,19H2
InChIKeyZMXCTNYLGBDIOC-UHFFFAOYSA-N
MW299.22 g/mol
LogP3.18
Rot. Bonds3

About (2,3-difluorophenyl)methyl 5-amino-2,4-difluorobenzoate

(2,3-difluorophenyl)methyl 5-amino-2,4-difluorobenzoate (PubChem CID 61315619) has the molecular formula C14H9F4NO2 and a molecular weight of 299.22 g/mol. Its IUPAC name is (2,3-difluorophenyl)methyl 5-amino-2,4-difluorobenzoate.

Molecular Properties

Compound Name(2,3-difluorophenyl)methyl 5-amino-2,4-difluorobenzoate
PubChem CID61315619
Molecular FormulaC14H9F4NO2
Molecular Weight299.22 g/mol
Exact Mass299.06
IUPAC Name(2,3-difluorophenyl)methyl 5-amino-2,4-difluorobenzoate
SMILESNc1cc(C(=O)OCc2cccc(F)c2F)c(F)cc1F
InChIInChI=1S/C14H9F4NO2/c15-9-3-1-2-7(13(9)18)6-21-14(20)8-4-12(19)11(17)5-10(8)16/h1-5H,6,19H2
InChIKeyZMXCTNYLGBDIOC-UHFFFAOYSA-N
XLogP3.18
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.22
LogP ≤ 53.18
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

(2,3-difluorophenyl)methyl 4-amino-2-chlorobenzoate
CID 61238817
(2-fluorophenyl)methyl 5-amino-2-bromo-4-fluorobenzoate
CID 62815970
(2-chloro-3-fluorophenyl)methyl 2-amino-4,5-difluorobenzoate
CID 115984109
(6-methoxy-2-pyridinyl)methyl 5-amino-2,4-difluorobenzoate
CID 63984933
(3-bromo-4-fluorophenyl)methyl 5-amino-2,4-difluorobenzoate
CID 61316764
(3-chloro-2-fluorophenyl)methyl 2,4-diaminobenzoate
CID 102858189
(4-fluoro-2-methylphenyl)methyl 4-amino-2,5-difluorobenzoate
CID 114348605
(3-cyano-2-fluorophenyl)methyl 5-amino-2-fluorobenzoate
CID 107119254
(3-bromo-5-fluorophenyl)methyl 5-amino-2,4-difluorobenzoate
CID 79700745
(4-bromophenyl)methyl 4-amino-2,5-difluorobenzoate
CID 104700330
(2-bromo-5-fluorophenyl)methyl 5-amino-2-bromo-4-fluorobenzoate
CID 62815451
4-methoxybutyl 5-amino-2,4-difluorobenzoate
CID 113437092

Frequently Asked Questions

What is the IUPAC name of (2,3-difluorophenyl)methyl 5-amino-2,4-difluorobenzoate?
The IUPAC name of (2,3-difluorophenyl)methyl 5-amino-2,4-difluorobenzoate (CID 61315619) is (2,3-difluorophenyl)methyl 5-amino-2,4-difluorobenzoate.
What is the SMILES notation for (2,3-difluorophenyl)methyl 5-amino-2,4-difluorobenzoate?
The canonical SMILES for (2,3-difluorophenyl)methyl 5-amino-2,4-difluorobenzoate is Nc1cc(C(=O)OCc2cccc(F)c2F)c(F)cc1F.
What is the InChIKey of (2,3-difluorophenyl)methyl 5-amino-2,4-difluorobenzoate?
The InChIKey is ZMXCTNYLGBDIOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F4NO2/c15-9-3-1-2-7(13(9)18)6-21-14(20)8-4-12(19)11(17)5-10(8)16/h1-5H,6,19H2.
What are the key properties of (2,3-difluorophenyl)methyl 5-amino-2,4-difluorobenzoate?
(2,3-difluorophenyl)methyl 5-amino-2,4-difluorobenzoate has a molecular weight of 299.22 g/mol, XLogP of 3.18, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-difluorophenyl)methyl 5-amino-2,4-difluorobenzoate is sourced from PubChem (CID 61315619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).