methyl 3-[C-(2-aminoethenyl)-N-propylcarbonimidoyl]-5-fluorobenzoate

C14H17FN2O2 — CID 174013193

IUPACmethyl 3-[C-(2-aminoethenyl)-N-propylcarbonimidoyl]-5-fluorobenzoate
SMILESCCC/N=C(\C=CN)c1cc(F)cc(C(=O)OC)c1
InChIInChI=1S/C14H17FN2O2/c1-3-6-17-13(4-5-16)10-7-11(14(18)19-2)9-12(15)8-10/h4-5,7-9H,3,6,16H2,1-2H3/b5-4?,17-13+
InChIKeyHWPIFLJMVUPRII-ANPNFZBWSA-N
MW264.30 g/mol
LogP2.28
Rot. Bonds5

About methyl 3-[C-(2-aminoethenyl)-N-propylcarbonimidoyl]-5-fluorobenzoate

methyl 3-[C-(2-aminoethenyl)-N-propylcarbonimidoyl]-5-fluorobenzoate (PubChem CID 174013193) has the molecular formula C14H17FN2O2 and a molecular weight of 264.30 g/mol. Its IUPAC name is methyl 3-[C-(2-aminoethenyl)-N-propylcarbonimidoyl]-5-fluorobenzoate.

Molecular Properties

Compound Namemethyl 3-[C-(2-aminoethenyl)-N-propylcarbonimidoyl]-5-fluorobenzoate
PubChem CID174013193
Molecular FormulaC14H17FN2O2
Molecular Weight264.30 g/mol
Exact Mass264.13
IUPAC Namemethyl 3-[C-(2-aminoethenyl)-N-propylcarbonimidoyl]-5-fluorobenzoate
SMILESCCC/N=C(\C=CN)c1cc(F)cc(C(=O)OC)c1
InChIInChI=1S/C14H17FN2O2/c1-3-6-17-13(4-5-16)10-7-11(14(18)19-2)9-12(15)8-10/h4-5,7-9H,3,6,16H2,1-2H3/b5-4?,17-13+
InChIKeyHWPIFLJMVUPRII-ANPNFZBWSA-N
XLogP2.28
TPSA64.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.30
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

methyl 3-[C-(2-amino-1-chloroethenyl)-N-propylcarbonimidoyl]-5-fluorobenzoate
CID 174013179
methyl 3,5-difluorobenzoate
CID 2775360
methyl 3-fluoro-5-[(Z)-N'-hydroxycarbamimidoyl]benzoate
CID 142582139
methyl 3-(aminomethyl)-5-fluorobenzoate;hydrochloride
CID 129319989
methyl 3-(aminooxymethyl)-5-fluorobenzoate
CID 59478850
methyl 3-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)-5-fluorobenzoate
CID 171866654
dimethyl 5-(propylamino)benzene-1,3-dicarboxylate
CID 63091629
methyl 3-fluoro-5-propan-2-ylbenzoate
CID 103186417
(3-fluoro-5-iodophenyl)methanol;methyl 3-fluoro-5-iodobenzoate
CID 118049798
ethanamine;methyl 3-fluoro-5-piperidin-1-ylbenzoate
CID 176932758
methyl 3-(aminomethyl)-5-fluorobenzoate;methyl 3-[(ethanethioylamino)methyl]-5-fluorobenzoate
CID 160876290
2-amino-1-(3,5-difluorophenyl)-2-methylbutan-1-one
CID 116590471

Frequently Asked Questions

What is the IUPAC name of methyl 3-[C-(2-aminoethenyl)-N-propylcarbonimidoyl]-5-fluorobenzoate?
The IUPAC name of methyl 3-[C-(2-aminoethenyl)-N-propylcarbonimidoyl]-5-fluorobenzoate (CID 174013193) is methyl 3-[C-(2-aminoethenyl)-N-propylcarbonimidoyl]-5-fluorobenzoate.
What is the SMILES notation for methyl 3-[C-(2-aminoethenyl)-N-propylcarbonimidoyl]-5-fluorobenzoate?
The canonical SMILES for methyl 3-[C-(2-aminoethenyl)-N-propylcarbonimidoyl]-5-fluorobenzoate is CCC/N=C(\C=CN)c1cc(F)cc(C(=O)OC)c1.
What is the InChIKey of methyl 3-[C-(2-aminoethenyl)-N-propylcarbonimidoyl]-5-fluorobenzoate?
The InChIKey is HWPIFLJMVUPRII-ANPNFZBWSA-N. The full InChI is InChI=1S/C14H17FN2O2/c1-3-6-17-13(4-5-16)10-7-11(14(18)19-2)9-12(15)8-10/h4-5,7-9H,3,6,16H2,1-2H3/b5-4?,17-13+.
What are the key properties of methyl 3-[C-(2-aminoethenyl)-N-propylcarbonimidoyl]-5-fluorobenzoate?
methyl 3-[C-(2-aminoethenyl)-N-propylcarbonimidoyl]-5-fluorobenzoate has a molecular weight of 264.30 g/mol, XLogP of 2.28, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[C-(2-aminoethenyl)-N-propylcarbonimidoyl]-5-fluorobenzoate is sourced from PubChem (CID 174013193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).