ethyl 3-(benzylamino)-4-(2,5-difluorophenyl)butanoate

C19H21F2NO2 — CID 59009732

IUPACethyl 3-(benzylamino)-4-(2,5-difluorophenyl)butanoate
SMILESCCOC(=O)CC(Cc1cc(F)ccc1F)NCc1ccccc1
InChIInChI=1S/C19H21F2NO2/c1-2-24-19(23)12-17(22-13-14-6-4-3-5-7-14)11-15-10-16(20)8-9-18(15)21/h3-10,17,22H,2,11-13H2,1H3
InChIKeyGMZUNLDSNLVOEF-UHFFFAOYSA-N
MW333.38 g/mol
LogP3.62
Rot. Bonds8

About ethyl 3-(benzylamino)-4-(2,5-difluorophenyl)butanoate

ethyl 3-(benzylamino)-4-(2,5-difluorophenyl)butanoate (PubChem CID 59009732) has the molecular formula C19H21F2NO2 and a molecular weight of 333.38 g/mol. Its IUPAC name is ethyl 3-(benzylamino)-4-(2,5-difluorophenyl)butanoate.

Molecular Properties

Compound Nameethyl 3-(benzylamino)-4-(2,5-difluorophenyl)butanoate
PubChem CID59009732
Molecular FormulaC19H21F2NO2
Molecular Weight333.38 g/mol
Exact Mass333.15
IUPAC Nameethyl 3-(benzylamino)-4-(2,5-difluorophenyl)butanoate
SMILESCCOC(=O)CC(Cc1cc(F)ccc1F)NCc1ccccc1
InChIInChI=1S/C19H21F2NO2/c1-2-24-19(23)12-17(22-13-14-6-4-3-5-7-14)11-15-10-16(20)8-9-18(15)21/h3-10,17,22H,2,11-13H2,1H3
InChIKeyGMZUNLDSNLVOEF-UHFFFAOYSA-N
XLogP3.62
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.38
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 3-(butylamino)-4-(2,5-difluorophenyl)butanoate
CID 82351908
ethyl 3-amino-4-(2,5-difluorophenyl)butanoate
CID 59009740
diethyl (2S)-2-(benzylamino)butanedioate
CID 124630136
methyl 4-(2,5-difluorophenyl)-3-(prop-2-enylamino)butanoate
CID 82351601
(2R)-2-[(2,5-difluorophenyl)methylamino]-3-phenylpropan-1-ol
CID 104922865
(3R)-3-(benzylamino)-4-(4-fluorophenyl)butanoic acid
CID 69228674
ethyl 2-(benzylamino)-2-(3-fluorophenyl)acetate
CID 60991187
methyl 3-amino-4-(2,5-difluorophenyl)butanoate
CID 72978585
benzyl N-[8-amino-1-(2,5-difluorophenyl)-7,7-dimethyl-4-oxooctan-2-yl]carbamate
CID 58075997
methyl 3-(2,5-difluorophenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 66639100
diethyl 2-[[3-[[(1,4-diethoxy-1,4-dioxobutan-2-yl)amino]methyl]phenyl]methylamino]butanedioate
CID 90442136
ethyl 4-(benzylamino)-3-methylbutanoate
CID 174566345

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(benzylamino)-4-(2,5-difluorophenyl)butanoate?
The IUPAC name of ethyl 3-(benzylamino)-4-(2,5-difluorophenyl)butanoate (CID 59009732) is ethyl 3-(benzylamino)-4-(2,5-difluorophenyl)butanoate.
What is the SMILES notation for ethyl 3-(benzylamino)-4-(2,5-difluorophenyl)butanoate?
The canonical SMILES for ethyl 3-(benzylamino)-4-(2,5-difluorophenyl)butanoate is CCOC(=O)CC(Cc1cc(F)ccc1F)NCc1ccccc1.
What is the InChIKey of ethyl 3-(benzylamino)-4-(2,5-difluorophenyl)butanoate?
The InChIKey is GMZUNLDSNLVOEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F2NO2/c1-2-24-19(23)12-17(22-13-14-6-4-3-5-7-14)11-15-10-16(20)8-9-18(15)21/h3-10,17,22H,2,11-13H2,1H3.
What are the key properties of ethyl 3-(benzylamino)-4-(2,5-difluorophenyl)butanoate?
ethyl 3-(benzylamino)-4-(2,5-difluorophenyl)butanoate has a molecular weight of 333.38 g/mol, XLogP of 3.62, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(benzylamino)-4-(2,5-difluorophenyl)butanoate is sourced from PubChem (CID 59009732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).