ethyl 4-[(2,3-difluorophenyl)methylamino]butanoate

C13H17F2NO2 — CID 60720227

IUPACethyl 4-[(2,3-difluorophenyl)methylamino]butanoate
SMILESCCOC(=O)CCCNCc1cccc(F)c1F
InChIInChI=1S/C13H17F2NO2/c1-2-18-12(17)7-4-8-16-9-10-5-3-6-11(14)13(10)15/h3,5-6,16H,2,4,7-9H2,1H3
InChIKeyPIJBMCLEBLSGSF-UHFFFAOYSA-N
MW257.28 g/mol
LogP2.40
Rot. Bonds7

About ethyl 4-[(2,3-difluorophenyl)methylamino]butanoate

ethyl 4-[(2,3-difluorophenyl)methylamino]butanoate (PubChem CID 60720227) has the molecular formula C13H17F2NO2 and a molecular weight of 257.28 g/mol. Its IUPAC name is ethyl 4-[(2,3-difluorophenyl)methylamino]butanoate.

Molecular Properties

Compound Nameethyl 4-[(2,3-difluorophenyl)methylamino]butanoate
PubChem CID60720227
Molecular FormulaC13H17F2NO2
Molecular Weight257.28 g/mol
Exact Mass257.12
IUPAC Nameethyl 4-[(2,3-difluorophenyl)methylamino]butanoate
SMILESCCOC(=O)CCCNCc1cccc(F)c1F
InChIInChI=1S/C13H17F2NO2/c1-2-18-12(17)7-4-8-16-9-10-5-3-6-11(14)13(10)15/h3,5-6,16H,2,4,7-9H2,1H3
InChIKeyPIJBMCLEBLSGSF-UHFFFAOYSA-N
XLogP2.40
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.28
LogP ≤ 52.40
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

ethyl 4-[(2,6-difluorophenyl)methylamino]butanoate
CID 64579101
ethyl 3-[(2-fluorophenyl)methylamino]propanoate;hydrochloride
CID 126479427
ethyl 4-[(3,4,5-trifluorophenyl)methylamino]butanoate
CID 64580460
ethyl 4-[[2-(2,6-difluorophenyl)-2-hydroxyethyl]amino]butanoate
CID 64578937
N'-[(2,3-difluorophenyl)methyl]-N-propylpropane-1,3-diamine
CID 113410212
ethyl 3-[(2,3-difluorophenyl)methyl-methylamino]propanoate
CID 62012016
ethyl 4-(isoquinolin-5-ylmethylamino)butanoate
CID 64580463
N-[(2,3-difluorophenyl)methyl]-3-methoxypropan-1-amine
CID 43234451
ethyl 4-[(1-methylindol-3-yl)methylamino]butanoate
CID 65072383
ethyl 4-(1-benzofuran-3-ylmethylamino)butanoate
CID 80702154
ethyl 4-[(4-methylphenyl)methylamino]butanoate
CID 60687567
ethyl 4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methylamino]butanoate
CID 64580653

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(2,3-difluorophenyl)methylamino]butanoate?
The IUPAC name of ethyl 4-[(2,3-difluorophenyl)methylamino]butanoate (CID 60720227) is ethyl 4-[(2,3-difluorophenyl)methylamino]butanoate.
What is the SMILES notation for ethyl 4-[(2,3-difluorophenyl)methylamino]butanoate?
The canonical SMILES for ethyl 4-[(2,3-difluorophenyl)methylamino]butanoate is CCOC(=O)CCCNCc1cccc(F)c1F.
What is the InChIKey of ethyl 4-[(2,3-difluorophenyl)methylamino]butanoate?
The InChIKey is PIJBMCLEBLSGSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2NO2/c1-2-18-12(17)7-4-8-16-9-10-5-3-6-11(14)13(10)15/h3,5-6,16H,2,4,7-9H2,1H3.
What are the key properties of ethyl 4-[(2,3-difluorophenyl)methylamino]butanoate?
ethyl 4-[(2,3-difluorophenyl)methylamino]butanoate has a molecular weight of 257.28 g/mol, XLogP of 2.40, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(2,3-difluorophenyl)methylamino]butanoate is sourced from PubChem (CID 60720227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).