methyl 2-[2-fluoro-3-methanimidoyl-4-(methylamino)anilino]propanoate

C12H16FN3O2 — CID 177358964

IUPACmethyl 2-[2-fluoro-3-methanimidoyl-4-(methylamino)anilino]propanoate
SMILES[H]/N=C/c1c(NC)ccc(NC(C)C(=O)OC)c1F
InChIInChI=1S/C12H16FN3O2/c1-7(12(17)18-3)16-10-5-4-9(15-2)8(6-14)11(10)13/h4-7,14-16H,1-3H3/b14-6+
InChIKeyPYWUMBFATMUSPH-MKMNVTDBSA-N
MW253.28 g/mol
LogP1.84
Rot. Bonds5

About methyl 2-[2-fluoro-3-methanimidoyl-4-(methylamino)anilino]propanoate

methyl 2-[2-fluoro-3-methanimidoyl-4-(methylamino)anilino]propanoate (PubChem CID 177358964) has the molecular formula C12H16FN3O2 and a molecular weight of 253.28 g/mol. Its IUPAC name is methyl 2-[2-fluoro-3-methanimidoyl-4-(methylamino)anilino]propanoate.

Molecular Properties

Compound Namemethyl 2-[2-fluoro-3-methanimidoyl-4-(methylamino)anilino]propanoate
PubChem CID177358964
Molecular FormulaC12H16FN3O2
Molecular Weight253.28 g/mol
Exact Mass253.12
IUPAC Namemethyl 2-[2-fluoro-3-methanimidoyl-4-(methylamino)anilino]propanoate
SMILES[H]/N=C/c1c(NC)ccc(NC(C)C(=O)OC)c1F
InChIInChI=1S/C12H16FN3O2/c1-7(12(17)18-3)16-10-5-4-9(15-2)8(6-14)11(10)13/h4-7,14-16H,1-3H3/b14-6+
InChIKeyPYWUMBFATMUSPH-MKMNVTDBSA-N
XLogP1.84
TPSA74.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.28
LogP ≤ 51.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(2-fluoro-4-methoxyanilino)propanoate
CID 82539504
methyl 2-[(4-fluoro-1-methylindazol-5-yl)amino]propanoate
CID 177288541
methyl 2-(2-carbamothioyl-4-fluoroanilino)propanoate
CID 63674729
methyl (2R)-2-(2,4-dimethylanilino)propanoate
CID 94188227
4-[(1-ethoxy-1-oxopropan-2-yl)amino]-2,3-difluorobenzoic acid
CID 79837706
methyl 2-(5-carbamoyl-2-fluoroanilino)propanoate
CID 66172503
ethyl 2-(4-carbamothioyl-2,3-difluoroanilino)propanoate
CID 107934699
methyl 2-[(5-bromoquinoxalin-6-yl)amino]propanoate
CID 112752675
methyl (2S)-2-(4-fluoroanilino)propanoate;hydrochloride
CID 70079411
methyl 2-(2-amino-4-methylanilino)propanoate
CID 61499476
tert-butyl 5-fluoro-2-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]benzoate
CID 91318968
methyl 2-[2-fluoro-5-(trifluoromethyl)anilino]propanoate
CID 63036312

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-fluoro-3-methanimidoyl-4-(methylamino)anilino]propanoate?
The IUPAC name of methyl 2-[2-fluoro-3-methanimidoyl-4-(methylamino)anilino]propanoate (CID 177358964) is methyl 2-[2-fluoro-3-methanimidoyl-4-(methylamino)anilino]propanoate.
What is the SMILES notation for methyl 2-[2-fluoro-3-methanimidoyl-4-(methylamino)anilino]propanoate?
The canonical SMILES for methyl 2-[2-fluoro-3-methanimidoyl-4-(methylamino)anilino]propanoate is [H]/N=C/c1c(NC)ccc(NC(C)C(=O)OC)c1F.
What is the InChIKey of methyl 2-[2-fluoro-3-methanimidoyl-4-(methylamino)anilino]propanoate?
The InChIKey is PYWUMBFATMUSPH-MKMNVTDBSA-N. The full InChI is InChI=1S/C12H16FN3O2/c1-7(12(17)18-3)16-10-5-4-9(15-2)8(6-14)11(10)13/h4-7,14-16H,1-3H3/b14-6+.
What are the key properties of methyl 2-[2-fluoro-3-methanimidoyl-4-(methylamino)anilino]propanoate?
methyl 2-[2-fluoro-3-methanimidoyl-4-(methylamino)anilino]propanoate has a molecular weight of 253.28 g/mol, XLogP of 1.84, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-fluoro-3-methanimidoyl-4-(methylamino)anilino]propanoate is sourced from PubChem (CID 177358964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).