(3-fluorophenyl)methyl 2-amino-4-fluorobenzoate

C14H11F2NO2 — CID 52562632

IUPAC(3-fluorophenyl)methyl 2-amino-4-fluorobenzoate
SMILESNc1cc(F)ccc1C(=O)OCc1cccc(F)c1
InChIInChI=1S/C14H11F2NO2/c15-10-3-1-2-9(6-10)8-19-14(18)12-5-4-11(16)7-13(12)17/h1-7H,8,17H2
InChIKeyUDJQSTJVYAMGTP-UHFFFAOYSA-N
MW263.24 g/mol
LogP2.90
Rot. Bonds3

About (3-fluorophenyl)methyl 2-amino-4-fluorobenzoate

(3-fluorophenyl)methyl 2-amino-4-fluorobenzoate (PubChem CID 52562632) has the molecular formula C14H11F2NO2 and a molecular weight of 263.24 g/mol. Its IUPAC name is (3-fluorophenyl)methyl 2-amino-4-fluorobenzoate.

Molecular Properties

Compound Name(3-fluorophenyl)methyl 2-amino-4-fluorobenzoate
PubChem CID52562632
Molecular FormulaC14H11F2NO2
Molecular Weight263.24 g/mol
Exact Mass263.08
IUPAC Name(3-fluorophenyl)methyl 2-amino-4-fluorobenzoate
SMILESNc1cc(F)ccc1C(=O)OCc1cccc(F)c1
InChIInChI=1S/C14H11F2NO2/c15-10-3-1-2-9(6-10)8-19-14(18)12-5-4-11(16)7-13(12)17/h1-7H,8,17H2
InChIKeyUDJQSTJVYAMGTP-UHFFFAOYSA-N
XLogP2.90
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.24
LogP ≤ 52.90
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

(3-fluorophenyl)methyl 2-bromo-5-fluorobenzoate
CID 55404850
(3-chloro-4-fluorophenyl)methyl 2-amino-4-fluorobenzoate
CID 103040783
(3-fluorophenyl)methyl 5-amino-2-bromo-4-fluorobenzoate
CID 62814405
(3-fluorophenyl)methyl 2-amino-5-nitrobenzoate
CID 17487524
(3-fluorophenyl)methyl 3-amino-4-methylbenzoate
CID 60665478
(3-fluorophenyl)methyl 5-chloro-2-hydroxybenzoate
CID 1252914
(3-fluorophenyl)methyl 5-bromo-2-hydroxybenzoate
CID 2304436
(3-carbamoylphenyl)methyl 2,4-diaminobenzoate
CID 61321979
(3-fluorophenyl)methyl 2-anilinobenzoate
CID 4574449
(2-cyanophenyl)methyl 2-amino-4-fluorobenzoate
CID 115578116
(5-bromothiophen-2-yl)methyl 2-amino-4-fluorobenzoate
CID 113227804
[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 2-amino-4-fluorobenzoate
CID 16612092

Frequently Asked Questions

What is the IUPAC name of (3-fluorophenyl)methyl 2-amino-4-fluorobenzoate?
The IUPAC name of (3-fluorophenyl)methyl 2-amino-4-fluorobenzoate (CID 52562632) is (3-fluorophenyl)methyl 2-amino-4-fluorobenzoate.
What is the SMILES notation for (3-fluorophenyl)methyl 2-amino-4-fluorobenzoate?
The canonical SMILES for (3-fluorophenyl)methyl 2-amino-4-fluorobenzoate is Nc1cc(F)ccc1C(=O)OCc1cccc(F)c1.
What is the InChIKey of (3-fluorophenyl)methyl 2-amino-4-fluorobenzoate?
The InChIKey is UDJQSTJVYAMGTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F2NO2/c15-10-3-1-2-9(6-10)8-19-14(18)12-5-4-11(16)7-13(12)17/h1-7H,8,17H2.
What are the key properties of (3-fluorophenyl)methyl 2-amino-4-fluorobenzoate?
(3-fluorophenyl)methyl 2-amino-4-fluorobenzoate has a molecular weight of 263.24 g/mol, XLogP of 2.90, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluorophenyl)methyl 2-amino-4-fluorobenzoate is sourced from PubChem (CID 52562632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).