2-(2-methylimidazol-1-yl)ethyl 2-amino-5-fluorobenzoate

C13H14FN3O2 — CID 61493741

IUPAC2-(2-methylimidazol-1-yl)ethyl 2-amino-5-fluorobenzoate
SMILESCc1nccn1CCOC(=O)c1cc(F)ccc1N
InChIInChI=1S/C13H14FN3O2/c1-9-16-4-5-17(9)6-7-19-13(18)11-8-10(14)2-3-12(11)15/h2-5,8H,6-7,15H2,1H3
InChIKeyDLTGDDLBRLGFQQ-UHFFFAOYSA-N
MW263.27 g/mol
LogP1.77
Rot. Bonds4

About 2-(2-methylimidazol-1-yl)ethyl 2-amino-5-fluorobenzoate

2-(2-methylimidazol-1-yl)ethyl 2-amino-5-fluorobenzoate (PubChem CID 61493741) has the molecular formula C13H14FN3O2 and a molecular weight of 263.27 g/mol. Its IUPAC name is 2-(2-methylimidazol-1-yl)ethyl 2-amino-5-fluorobenzoate.

Molecular Properties

Compound Name2-(2-methylimidazol-1-yl)ethyl 2-amino-5-fluorobenzoate
PubChem CID61493741
Molecular FormulaC13H14FN3O2
Molecular Weight263.27 g/mol
Exact Mass263.11
IUPAC Name2-(2-methylimidazol-1-yl)ethyl 2-amino-5-fluorobenzoate
SMILESCc1nccn1CCOC(=O)c1cc(F)ccc1N
InChIInChI=1S/C13H14FN3O2/c1-9-16-4-5-17(9)6-7-19-13(18)11-8-10(14)2-3-12(11)15/h2-5,8H,6-7,15H2,1H3
InChIKeyDLTGDDLBRLGFQQ-UHFFFAOYSA-N
XLogP1.77
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.27
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(2-methylimidazol-1-yl)ethyl 5-amino-2-(dimethylamino)benzoate
CID 61493365
2-fluoroethyl 2-amino-5-fluorobenzoate
CID 79078827
methyl 4-amino-3-[2-(2-methylimidazol-1-yl)ethoxy]benzoate
CID 61493916
2-(2-methylimidazol-1-yl)ethyl 4-chlorobenzoate
CID 171987057
2-(2-methylimidazol-1-yl)ethyl 2-(2-aminophenoxy)acetate
CID 61493883
hexyl 2-amino-5-fluorobenzoate
CID 63447240
[3-(dimethylamino)-3-oxopropyl] 2-amino-5-fluorobenzoate
CID 61316196
2-tert-butylsulfonylethyl 2-amino-5-fluorobenzoate
CID 106728776
3-fluoro-4-[2-(2-methylimidazol-1-yl)ethoxy]aniline
CID 54961547
[3-(ethylamino)-3-oxopropyl] 2-amino-5-fluorobenzoate
CID 62325208
[3-oxo-3-(propan-2-ylamino)propyl] 2-amino-5-fluorobenzoate
CID 62626625
3-[5-fluoro-2-[2-(2-methylimidazol-1-yl)ethoxy]phenyl]prop-2-yn-1-amine
CID 61493810

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylimidazol-1-yl)ethyl 2-amino-5-fluorobenzoate?
The IUPAC name of 2-(2-methylimidazol-1-yl)ethyl 2-amino-5-fluorobenzoate (CID 61493741) is 2-(2-methylimidazol-1-yl)ethyl 2-amino-5-fluorobenzoate.
What is the SMILES notation for 2-(2-methylimidazol-1-yl)ethyl 2-amino-5-fluorobenzoate?
The canonical SMILES for 2-(2-methylimidazol-1-yl)ethyl 2-amino-5-fluorobenzoate is Cc1nccn1CCOC(=O)c1cc(F)ccc1N.
What is the InChIKey of 2-(2-methylimidazol-1-yl)ethyl 2-amino-5-fluorobenzoate?
The InChIKey is DLTGDDLBRLGFQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FN3O2/c1-9-16-4-5-17(9)6-7-19-13(18)11-8-10(14)2-3-12(11)15/h2-5,8H,6-7,15H2,1H3.
What are the key properties of 2-(2-methylimidazol-1-yl)ethyl 2-amino-5-fluorobenzoate?
2-(2-methylimidazol-1-yl)ethyl 2-amino-5-fluorobenzoate has a molecular weight of 263.27 g/mol, XLogP of 1.77, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylimidazol-1-yl)ethyl 2-amino-5-fluorobenzoate is sourced from PubChem (CID 61493741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).