methyl 3-[(3,4-difluorophenyl)methylamino]propanoate

C11H13F2NO2 — CID 43088323

IUPACmethyl 3-[(3,4-difluorophenyl)methylamino]propanoate
SMILESCOC(=O)CCNCc1ccc(F)c(F)c1
InChIInChI=1S/C11H13F2NO2/c1-16-11(15)4-5-14-7-8-2-3-9(12)10(13)6-8/h2-3,6,14H,4-5,7H2,1H3
InChIKeyVUSVBPSGPNINFQ-UHFFFAOYSA-N
MW229.23 g/mol
LogP1.62
Rot. Bonds5

About methyl 3-[(3,4-difluorophenyl)methylamino]propanoate

methyl 3-[(3,4-difluorophenyl)methylamino]propanoate (PubChem CID 43088323) has the molecular formula C11H13F2NO2 and a molecular weight of 229.23 g/mol. Its IUPAC name is methyl 3-[(3,4-difluorophenyl)methylamino]propanoate.

Molecular Properties

Compound Namemethyl 3-[(3,4-difluorophenyl)methylamino]propanoate
PubChem CID43088323
Molecular FormulaC11H13F2NO2
Molecular Weight229.23 g/mol
Exact Mass229.09
IUPAC Namemethyl 3-[(3,4-difluorophenyl)methylamino]propanoate
SMILESCOC(=O)CCNCc1ccc(F)c(F)c1
InChIInChI=1S/C11H13F2NO2/c1-16-11(15)4-5-14-7-8-2-3-9(12)10(13)6-8/h2-3,6,14H,4-5,7H2,1H3
InChIKeyVUSVBPSGPNINFQ-UHFFFAOYSA-N
XLogP1.62
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.23
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[(3-fluorophenyl)methylamino]propanoate
CID 43088302
methyl 4-[(3,4-difluorophenyl)methylamino]-3-hydroxybutanoate
CID 115123344
3-[(3,4-difluorophenyl)methylamino]propyl butanoate
CID 82532984
methyl 5-(3,4-difluorophenyl)-4-oxopentanoate
CID 63899481
methyl 3-(3,4-difluoroanilino)propanoate
CID 43365403
methyl 3-[(2-methyl-4-pyridinyl)methylamino]propanoate
CID 176820341
N-[(3,4-difluorophenyl)methyl]ethanamine
CID 24690340
N-[(3,4-difluorophenyl)methyl]-3-methylsulfonylpropan-1-amine
CID 54906046
methyl 3-[(4-trimethylsilylphenyl)methylamino]propanoate
CID 103437611
methyl 3-[2-(3,4-difluorophenyl)ethyl-methylamino]propanoate
CID 115232572
methyl 2-[(3,4-difluorophenyl)methyl-methylamino]acetate
CID 78912327
methyl 3-[(4-chloro-3-nitrophenyl)methylamino]propanoate
CID 113335370

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3,4-difluorophenyl)methylamino]propanoate?
The IUPAC name of methyl 3-[(3,4-difluorophenyl)methylamino]propanoate (CID 43088323) is methyl 3-[(3,4-difluorophenyl)methylamino]propanoate.
What is the SMILES notation for methyl 3-[(3,4-difluorophenyl)methylamino]propanoate?
The canonical SMILES for methyl 3-[(3,4-difluorophenyl)methylamino]propanoate is COC(=O)CCNCc1ccc(F)c(F)c1.
What is the InChIKey of methyl 3-[(3,4-difluorophenyl)methylamino]propanoate?
The InChIKey is VUSVBPSGPNINFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F2NO2/c1-16-11(15)4-5-14-7-8-2-3-9(12)10(13)6-8/h2-3,6,14H,4-5,7H2,1H3.
What are the key properties of methyl 3-[(3,4-difluorophenyl)methylamino]propanoate?
methyl 3-[(3,4-difluorophenyl)methylamino]propanoate has a molecular weight of 229.23 g/mol, XLogP of 1.62, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3,4-difluorophenyl)methylamino]propanoate is sourced from PubChem (CID 43088323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).