ethyl 2-[4-[(2-fluoroanilino)methyl]phenyl]acetate

C17H18FNO2 — CID 90193345

IUPACethyl 2-[4-[(2-fluoroanilino)methyl]phenyl]acetate
SMILESCCOC(=O)Cc1ccc(CNc2ccccc2F)cc1
InChIInChI=1S/C17H18FNO2/c1-2-21-17(20)11-13-7-9-14(10-8-13)12-19-16-6-4-3-5-15(16)18/h3-10,19H,2,11-12H2,1H3
InChIKeyQOIWDDVJPWLSTP-UHFFFAOYSA-N
MW287.33 g/mol
LogP3.54
Rot. Bonds6

About ethyl 2-[4-[(2-fluoroanilino)methyl]phenyl]acetate

ethyl 2-[4-[(2-fluoroanilino)methyl]phenyl]acetate (PubChem CID 90193345) has the molecular formula C17H18FNO2 and a molecular weight of 287.33 g/mol. Its IUPAC name is ethyl 2-[4-[(2-fluoroanilino)methyl]phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[(2-fluoroanilino)methyl]phenyl]acetate
PubChem CID90193345
Molecular FormulaC17H18FNO2
Molecular Weight287.33 g/mol
Exact Mass287.13
IUPAC Nameethyl 2-[4-[(2-fluoroanilino)methyl]phenyl]acetate
SMILESCCOC(=O)Cc1ccc(CNc2ccccc2F)cc1
InChIInChI=1S/C17H18FNO2/c1-2-21-17(20)11-13-7-9-14(10-8-13)12-19-16-6-4-3-5-15(16)18/h3-10,19H,2,11-12H2,1H3
InChIKeyQOIWDDVJPWLSTP-UHFFFAOYSA-N
XLogP3.54
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 ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[(2-fluoroanilino)methyl]phenyl]acetate?
The IUPAC name of ethyl 2-[4-[(2-fluoroanilino)methyl]phenyl]acetate (CID 90193345) is ethyl 2-[4-[(2-fluoroanilino)methyl]phenyl]acetate.
What is the SMILES notation for ethyl 2-[4-[(2-fluoroanilino)methyl]phenyl]acetate?
The canonical SMILES for ethyl 2-[4-[(2-fluoroanilino)methyl]phenyl]acetate is CCOC(=O)Cc1ccc(CNc2ccccc2F)cc1.
What is the InChIKey of ethyl 2-[4-[(2-fluoroanilino)methyl]phenyl]acetate?
The InChIKey is QOIWDDVJPWLSTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FNO2/c1-2-21-17(20)11-13-7-9-14(10-8-13)12-19-16-6-4-3-5-15(16)18/h3-10,19H,2,11-12H2,1H3.
What are the key properties of ethyl 2-[4-[(2-fluoroanilino)methyl]phenyl]acetate?
ethyl 2-[4-[(2-fluoroanilino)methyl]phenyl]acetate has a molecular weight of 287.33 g/mol, XLogP of 3.54, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[(2-fluoroanilino)methyl]phenyl]acetate is sourced from PubChem (CID 90193345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).