ethyl 3-(diethylamino)-3-(3,4-difluorophenyl)butanoate

C16H23F2NO2 — CID 64540103

IUPACethyl 3-(diethylamino)-3-(3,4-difluorophenyl)butanoate
SMILESCCOC(=O)CC(C)(c1ccc(F)c(F)c1)N(CC)CC
InChIInChI=1S/C16H23F2NO2/c1-5-19(6-2)16(4,11-15(20)21-7-3)12-8-9-13(17)14(18)10-12/h8-10H,5-7,11H2,1-4H3
InChIKeyRATKSCCFRHKERK-UHFFFAOYSA-N
MW299.36 g/mol
LogP3.47
Rot. Bonds7

About ethyl 3-(diethylamino)-3-(3,4-difluorophenyl)butanoate

ethyl 3-(diethylamino)-3-(3,4-difluorophenyl)butanoate (PubChem CID 64540103) has the molecular formula C16H23F2NO2 and a molecular weight of 299.36 g/mol. Its IUPAC name is ethyl 3-(diethylamino)-3-(3,4-difluorophenyl)butanoate.

Molecular Properties

Compound Nameethyl 3-(diethylamino)-3-(3,4-difluorophenyl)butanoate
PubChem CID64540103
Molecular FormulaC16H23F2NO2
Molecular Weight299.36 g/mol
Exact Mass299.17
IUPAC Nameethyl 3-(diethylamino)-3-(3,4-difluorophenyl)butanoate
SMILESCCOC(=O)CC(C)(c1ccc(F)c(F)c1)N(CC)CC
InChIInChI=1S/C16H23F2NO2/c1-5-19(6-2)16(4,11-15(20)21-7-3)12-8-9-13(17)14(18)10-12/h8-10H,5-7,11H2,1-4H3
InChIKeyRATKSCCFRHKERK-UHFFFAOYSA-N
XLogP3.47
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.36
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 3-(4-chlorophenyl)-3-(diethylamino)butanoate
CID 64539061
ethyl (3S)-3-(3,4-difluorophenyl)-3-hydroxybutanoate
CID 94425144
ethyl 3-(3-bromophenyl)-3-(diethylamino)butanoate
CID 64539273
ethyl 2-(3,4-difluorophenyl)-2-hydroxypropanoate
CID 62215035
ethyl (2S)-2-(3,4-difluorophenyl)-2-hydroxypropanoate
CID 94376533
ethyl 3-(4-tert-butylphenyl)-3-(dimethylamino)butanoate
CID 64541814
ethyl (3S)-3-(3-bromo-4-fluorophenyl)-3-hydroxybutanoate
CID 94893895
ethyl 2-(3,4-difluorophenyl)-2-methylpent-4-enoate
CID 117049214
ethyl 3-amino-3-(3-fluoro-4-methoxyphenyl)butanoate
CID 79849313
ethyl 3-(diethylamino)-3-(3-fluorophenyl)pentanoate
CID 114873026
3-(4-tert-butylphenyl)-3-(diethylamino)butanoic acid
CID 64526621
ethyl 4-(3-bromo-4-fluorophenyl)-4-hydroxypentanoate
CID 66321896

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(diethylamino)-3-(3,4-difluorophenyl)butanoate?
The IUPAC name of ethyl 3-(diethylamino)-3-(3,4-difluorophenyl)butanoate (CID 64540103) is ethyl 3-(diethylamino)-3-(3,4-difluorophenyl)butanoate.
What is the SMILES notation for ethyl 3-(diethylamino)-3-(3,4-difluorophenyl)butanoate?
The canonical SMILES for ethyl 3-(diethylamino)-3-(3,4-difluorophenyl)butanoate is CCOC(=O)CC(C)(c1ccc(F)c(F)c1)N(CC)CC.
What is the InChIKey of ethyl 3-(diethylamino)-3-(3,4-difluorophenyl)butanoate?
The InChIKey is RATKSCCFRHKERK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23F2NO2/c1-5-19(6-2)16(4,11-15(20)21-7-3)12-8-9-13(17)14(18)10-12/h8-10H,5-7,11H2,1-4H3.
What are the key properties of ethyl 3-(diethylamino)-3-(3,4-difluorophenyl)butanoate?
ethyl 3-(diethylamino)-3-(3,4-difluorophenyl)butanoate has a molecular weight of 299.36 g/mol, XLogP of 3.47, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(diethylamino)-3-(3,4-difluorophenyl)butanoate is sourced from PubChem (CID 64540103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).