ethyl 2-amino-4-fluoro-5-(prop-2-ynylamino)benzoate

C12H13FN2O2 — CID 165477143

IUPACethyl 2-amino-4-fluoro-5-(prop-2-ynylamino)benzoate
SMILESC#CCNc1cc(C(=O)OCC)c(N)cc1F
InChIInChI=1S/C12H13FN2O2/c1-3-5-15-11-6-8(12(16)17-4-2)10(14)7-9(11)13/h1,6-7,15H,4-5,14H2,2H3
InChIKeyLXOVTGCVQWZTFB-UHFFFAOYSA-N
MW236.25 g/mol
LogP1.63
Rot. Bonds4

About ethyl 2-amino-4-fluoro-5-(prop-2-ynylamino)benzoate

ethyl 2-amino-4-fluoro-5-(prop-2-ynylamino)benzoate (PubChem CID 165477143) has the molecular formula C12H13FN2O2 and a molecular weight of 236.25 g/mol. Its IUPAC name is ethyl 2-amino-4-fluoro-5-(prop-2-ynylamino)benzoate.

Molecular Properties

Compound Nameethyl 2-amino-4-fluoro-5-(prop-2-ynylamino)benzoate
PubChem CID165477143
Molecular FormulaC12H13FN2O2
Molecular Weight236.25 g/mol
Exact Mass236.10
IUPAC Nameethyl 2-amino-4-fluoro-5-(prop-2-ynylamino)benzoate
SMILESC#CCNc1cc(C(=O)OCC)c(N)cc1F
InChIInChI=1S/C12H13FN2O2/c1-3-5-15-11-6-8(12(16)17-4-2)10(14)7-9(11)13/h1,6-7,15H,4-5,14H2,2H3
InChIKeyLXOVTGCVQWZTFB-UHFFFAOYSA-N
XLogP1.63
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.25
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-amino-4-fluoro-5-(2-methylsulfinylethylamino)benzoate
CID 113480458
ethyl 2-amino-5-[2-[cyclopropyl(methyl)amino]ethylamino]-4-fluorobenzoate
CID 62978910
ethyl 2-amino-4-fluoro-5-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]benzoate
CID 106407262
ethyl 2-amino-5-(2,2-difluoroethoxy)-4-fluorobenzoate
CID 82006440
methyl 2-amino-4-fluoro-5-(2,3,3-trimethylbutylamino)benzoate
CID 83146930
ethyl 2-amino-5-[3,3-dimethylbutan-2-yl(methyl)amino]-4-fluorobenzoate
CID 63423710
ethyl 2-amino-4-fluoro-5-(1,1,1-trifluoropropan-2-yloxy)benzoate
CID 66277853
ethyl 2,3-difluoro-5-methylbenzoate
CID 122129684
ethyl 2-amino-4-fluoro-5-(4-fluorophenyl)sulfanylbenzoate
CID 63423428
methyl 2-amino-5-(2-cyclohexylethylamino)-4-fluorobenzoate
CID 63425766
ethyl 2-amino-5-[butyl(ethyl)amino]-4-fluorobenzoate
CID 63425785
ethyl 2-fluoro-4,5-dimethoxybenzoate
CID 163198249

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-4-fluoro-5-(prop-2-ynylamino)benzoate?
The IUPAC name of ethyl 2-amino-4-fluoro-5-(prop-2-ynylamino)benzoate (CID 165477143) is ethyl 2-amino-4-fluoro-5-(prop-2-ynylamino)benzoate.
What is the SMILES notation for ethyl 2-amino-4-fluoro-5-(prop-2-ynylamino)benzoate?
The canonical SMILES for ethyl 2-amino-4-fluoro-5-(prop-2-ynylamino)benzoate is C#CCNc1cc(C(=O)OCC)c(N)cc1F.
What is the InChIKey of ethyl 2-amino-4-fluoro-5-(prop-2-ynylamino)benzoate?
The InChIKey is LXOVTGCVQWZTFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN2O2/c1-3-5-15-11-6-8(12(16)17-4-2)10(14)7-9(11)13/h1,6-7,15H,4-5,14H2,2H3.
What are the key properties of ethyl 2-amino-4-fluoro-5-(prop-2-ynylamino)benzoate?
ethyl 2-amino-4-fluoro-5-(prop-2-ynylamino)benzoate has a molecular weight of 236.25 g/mol, XLogP of 1.63, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-4-fluoro-5-(prop-2-ynylamino)benzoate is sourced from PubChem (CID 165477143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).