methyl 3-[C-(2-amino-1-chloroethenyl)-N-propylcarbonimidoyl]-5-fluorobenzoate

C14H16ClFN2O2 — CID 174013179

IUPACmethyl 3-[C-(2-amino-1-chloroethenyl)-N-propylcarbonimidoyl]-5-fluorobenzoate
SMILESCCC/N=C(\C(Cl)=CN)c1cc(F)cc(C(=O)OC)c1
InChIInChI=1S/C14H16ClFN2O2/c1-3-4-18-13(12(15)8-17)9-5-10(14(19)20-2)7-11(16)6-9/h5-8H,3-4,17H2,1-2H3/b12-8?,18-13-
InChIKeyHHLBUVMSCHZCNA-XVRZKDLWSA-N
MW298.75 g/mol
LogP2.85
Rot. Bonds5

About methyl 3-[C-(2-amino-1-chloroethenyl)-N-propylcarbonimidoyl]-5-fluorobenzoate

methyl 3-[C-(2-amino-1-chloroethenyl)-N-propylcarbonimidoyl]-5-fluorobenzoate (PubChem CID 174013179) has the molecular formula C14H16ClFN2O2 and a molecular weight of 298.75 g/mol. Its IUPAC name is methyl 3-[C-(2-amino-1-chloroethenyl)-N-propylcarbonimidoyl]-5-fluorobenzoate.

Molecular Properties

Compound Namemethyl 3-[C-(2-amino-1-chloroethenyl)-N-propylcarbonimidoyl]-5-fluorobenzoate
PubChem CID174013179
Molecular FormulaC14H16ClFN2O2
Molecular Weight298.75 g/mol
Exact Mass298.09
IUPAC Namemethyl 3-[C-(2-amino-1-chloroethenyl)-N-propylcarbonimidoyl]-5-fluorobenzoate
SMILESCCC/N=C(\C(Cl)=CN)c1cc(F)cc(C(=O)OC)c1
InChIInChI=1S/C14H16ClFN2O2/c1-3-4-18-13(12(15)8-17)9-5-10(14(19)20-2)7-11(16)6-9/h5-8H,3-4,17H2,1-2H3/b12-8?,18-13-
InChIKeyHHLBUVMSCHZCNA-XVRZKDLWSA-N
XLogP2.85
TPSA64.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.75
LogP ≤ 52.85
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-aminoethenyl)-N-propylcarbonimidoyl]-5-fluorobenzoate
CID 174013193
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
3-[C-[(E)-1-amino-3,3,3-trifluoroprop-1-en-2-yl]-N-ethylcarbonimidoyl]-5-fluorobenzoic acid
CID 164527106
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
methyl 3-[(2R,3S)-2-ethyloxolan-3-yl]-5-fluorobenzoate
CID 164527605
ethanamine;methyl 3-fluoro-5-piperidin-1-ylbenzoate
CID 176932758

Frequently Asked Questions

What is the IUPAC name of methyl 3-[C-(2-amino-1-chloroethenyl)-N-propylcarbonimidoyl]-5-fluorobenzoate?
The IUPAC name of methyl 3-[C-(2-amino-1-chloroethenyl)-N-propylcarbonimidoyl]-5-fluorobenzoate (CID 174013179) is methyl 3-[C-(2-amino-1-chloroethenyl)-N-propylcarbonimidoyl]-5-fluorobenzoate.
What is the SMILES notation for methyl 3-[C-(2-amino-1-chloroethenyl)-N-propylcarbonimidoyl]-5-fluorobenzoate?
The canonical SMILES for methyl 3-[C-(2-amino-1-chloroethenyl)-N-propylcarbonimidoyl]-5-fluorobenzoate is CCC/N=C(\C(Cl)=CN)c1cc(F)cc(C(=O)OC)c1.
What is the InChIKey of methyl 3-[C-(2-amino-1-chloroethenyl)-N-propylcarbonimidoyl]-5-fluorobenzoate?
The InChIKey is HHLBUVMSCHZCNA-XVRZKDLWSA-N. The full InChI is InChI=1S/C14H16ClFN2O2/c1-3-4-18-13(12(15)8-17)9-5-10(14(19)20-2)7-11(16)6-9/h5-8H,3-4,17H2,1-2H3/b12-8?,18-13-.
What are the key properties of methyl 3-[C-(2-amino-1-chloroethenyl)-N-propylcarbonimidoyl]-5-fluorobenzoate?
methyl 3-[C-(2-amino-1-chloroethenyl)-N-propylcarbonimidoyl]-5-fluorobenzoate has a molecular weight of 298.75 g/mol, XLogP of 2.85, 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-amino-1-chloroethenyl)-N-propylcarbonimidoyl]-5-fluorobenzoate is sourced from PubChem (CID 174013179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).