ethyl 3-[(2,6-difluorophenyl)methylamino]benzoate

C16H15F2NO2 — CID 43321965

IUPACethyl 3-[(2,6-difluorophenyl)methylamino]benzoate
SMILESCCOC(=O)c1cccc(NCc2c(F)cccc2F)c1
InChIInChI=1S/C16H15F2NO2/c1-2-21-16(20)11-5-3-6-12(9-11)19-10-13-14(17)7-4-8-15(13)18/h3-9,19H,2,10H2,1H3
InChIKeyCGDSVHRYSLFHKR-UHFFFAOYSA-N
MW291.30 g/mol
LogP3.75
Rot. Bonds5

About ethyl 3-[(2,6-difluorophenyl)methylamino]benzoate

ethyl 3-[(2,6-difluorophenyl)methylamino]benzoate (PubChem CID 43321965) has the molecular formula C16H15F2NO2 and a molecular weight of 291.30 g/mol. Its IUPAC name is ethyl 3-[(2,6-difluorophenyl)methylamino]benzoate.

Molecular Properties

Compound Nameethyl 3-[(2,6-difluorophenyl)methylamino]benzoate
PubChem CID43321965
Molecular FormulaC16H15F2NO2
Molecular Weight291.30 g/mol
Exact Mass291.11
IUPAC Nameethyl 3-[(2,6-difluorophenyl)methylamino]benzoate
SMILESCCOC(=O)c1cccc(NCc2c(F)cccc2F)c1
InChIInChI=1S/C16H15F2NO2/c1-2-21-16(20)11-5-3-6-12(9-11)19-10-13-14(17)7-4-8-15(13)18/h3-9,19H,2,10H2,1H3
InChIKeyCGDSVHRYSLFHKR-UHFFFAOYSA-N
XLogP3.75
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.30
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 3-[(4-fluoro-3-methylphenyl)methylamino]benzoate
CID 62121438
ethyl 3-[(2,3-dihydroxyphenyl)methylamino]benzoate
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CID 61325546
ethyl 3-[2-(tert-butylamino)ethylamino]benzoate
CID 107444793
ethyl 3-acetamidobenzoate
CID 700589
ethyl 2-[(2,6-difluorophenyl)methylamino]benzoate
CID 43322204
diethyl benzene-1,3-dicarboxylate
CID 12491
ethyl 3-[(2-hydroxy-3-methoxyphenyl)methylamino]benzoate
CID 51047333
ethyl 3-(1H-imidazol-5-ylmethylamino)benzoate
CID 55108831
ethyl 3-[(5-bromo-2-hydroxyphenyl)methylamino]benzoate
CID 107737654
ethyl 3-[[2-(2-methylhydrazinyl)-2-oxoethyl]amino]benzoate
CID 162366038
ethyl 3-(cyclopentylmethylamino)benzoate
CID 62070865

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(2,6-difluorophenyl)methylamino]benzoate?
The IUPAC name of ethyl 3-[(2,6-difluorophenyl)methylamino]benzoate (CID 43321965) is ethyl 3-[(2,6-difluorophenyl)methylamino]benzoate.
What is the SMILES notation for ethyl 3-[(2,6-difluorophenyl)methylamino]benzoate?
The canonical SMILES for ethyl 3-[(2,6-difluorophenyl)methylamino]benzoate is CCOC(=O)c1cccc(NCc2c(F)cccc2F)c1.
What is the InChIKey of ethyl 3-[(2,6-difluorophenyl)methylamino]benzoate?
The InChIKey is CGDSVHRYSLFHKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F2NO2/c1-2-21-16(20)11-5-3-6-12(9-11)19-10-13-14(17)7-4-8-15(13)18/h3-9,19H,2,10H2,1H3.
What are the key properties of ethyl 3-[(2,6-difluorophenyl)methylamino]benzoate?
ethyl 3-[(2,6-difluorophenyl)methylamino]benzoate has a molecular weight of 291.30 g/mol, XLogP of 3.75, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(2,6-difluorophenyl)methylamino]benzoate is sourced from PubChem (CID 43321965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).