ethyl 2-(benzylamino)-2-(3-fluorophenyl)acetate

C17H18FNO2 — CID 60991187

IUPACethyl 2-(benzylamino)-2-(3-fluorophenyl)acetate
SMILESCCOC(=O)C(NCc1ccccc1)c1cccc(F)c1
InChIInChI=1S/C17H18FNO2/c1-2-21-17(20)16(14-9-6-10-15(18)11-14)19-12-13-7-4-3-5-8-13/h3-11,16,19H,2,12H2,1H3
InChIKeyNNUPBFNOLDUEHR-UHFFFAOYSA-N
MW287.33 g/mol
LogP3.22
Rot. Bonds6

About ethyl 2-(benzylamino)-2-(3-fluorophenyl)acetate

ethyl 2-(benzylamino)-2-(3-fluorophenyl)acetate (PubChem CID 60991187) has the molecular formula C17H18FNO2 and a molecular weight of 287.33 g/mol. Its IUPAC name is ethyl 2-(benzylamino)-2-(3-fluorophenyl)acetate.

Molecular Properties

Compound Nameethyl 2-(benzylamino)-2-(3-fluorophenyl)acetate
PubChem CID60991187
Molecular FormulaC17H18FNO2
Molecular Weight287.33 g/mol
Exact Mass287.13
IUPAC Nameethyl 2-(benzylamino)-2-(3-fluorophenyl)acetate
SMILESCCOC(=O)C(NCc1ccccc1)c1cccc(F)c1
InChIInChI=1S/C17H18FNO2/c1-2-21-17(20)16(14-9-6-10-15(18)11-14)19-12-13-7-4-3-5-8-13/h3-11,16,19H,2,12H2,1H3
InChIKeyNNUPBFNOLDUEHR-UHFFFAOYSA-N
XLogP3.22
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.33
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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2-(ethylamino)-2-(3-fluorophenyl)acetamide
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ethyl 2-(cyclopentylamino)-2-(3-fluorophenyl)acetate
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2-(3-fluorophenyl)-2-(2-phenylethylamino)acetic acid
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2-(benzylamino)-2-(3-methoxyphenyl)acetamide
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CID 171865537

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(benzylamino)-2-(3-fluorophenyl)acetate?
The IUPAC name of ethyl 2-(benzylamino)-2-(3-fluorophenyl)acetate (CID 60991187) is ethyl 2-(benzylamino)-2-(3-fluorophenyl)acetate.
What is the SMILES notation for ethyl 2-(benzylamino)-2-(3-fluorophenyl)acetate?
The canonical SMILES for ethyl 2-(benzylamino)-2-(3-fluorophenyl)acetate is CCOC(=O)C(NCc1ccccc1)c1cccc(F)c1.
What is the InChIKey of ethyl 2-(benzylamino)-2-(3-fluorophenyl)acetate?
The InChIKey is NNUPBFNOLDUEHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FNO2/c1-2-21-17(20)16(14-9-6-10-15(18)11-14)19-12-13-7-4-3-5-8-13/h3-11,16,19H,2,12H2,1H3.
What are the key properties of ethyl 2-(benzylamino)-2-(3-fluorophenyl)acetate?
ethyl 2-(benzylamino)-2-(3-fluorophenyl)acetate has a molecular weight of 287.33 g/mol, XLogP of 3.22, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(benzylamino)-2-(3-fluorophenyl)acetate is sourced from PubChem (CID 60991187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).