ethyl 5-amino-5-(2,5-difluorophenyl)pentanoate

C13H17F2NO2 — CID 60861649

IUPACethyl 5-amino-5-(2,5-difluorophenyl)pentanoate
SMILESCCOC(=O)CCCC(N)c1cc(F)ccc1F
InChIInChI=1S/C13H17F2NO2/c1-2-18-13(17)5-3-4-12(16)10-8-9(14)6-7-11(10)15/h6-8,12H,2-5,16H2,1H3
InChIKeyYWZIRJFZYWOZJY-UHFFFAOYSA-N
MW257.28 g/mol
LogP2.70
Rot. Bonds6

About ethyl 5-amino-5-(2,5-difluorophenyl)pentanoate

ethyl 5-amino-5-(2,5-difluorophenyl)pentanoate (PubChem CID 60861649) has the molecular formula C13H17F2NO2 and a molecular weight of 257.28 g/mol. Its IUPAC name is ethyl 5-amino-5-(2,5-difluorophenyl)pentanoate.

Molecular Properties

Compound Nameethyl 5-amino-5-(2,5-difluorophenyl)pentanoate
PubChem CID60861649
Molecular FormulaC13H17F2NO2
Molecular Weight257.28 g/mol
Exact Mass257.12
IUPAC Nameethyl 5-amino-5-(2,5-difluorophenyl)pentanoate
SMILESCCOC(=O)CCCC(N)c1cc(F)ccc1F
InChIInChI=1S/C13H17F2NO2/c1-2-18-13(17)5-3-4-12(16)10-8-9(14)6-7-11(10)15/h6-8,12H,2-5,16H2,1H3
InChIKeyYWZIRJFZYWOZJY-UHFFFAOYSA-N
XLogP2.70
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.28
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 5-amino-5-(2,5-difluorophenyl)-3-methylpentanoate
CID 62935187
ethyl 6-amino-6-(2,5-dichlorophenyl)hexanoate
CID 60862342
methyl 5-amino-5-(2,4-difluorophenyl)pentanoate
CID 54927803
methyl (3R)-3-amino-3-(2,5-difluorophenyl)propanoate;hydrochloride
CID 171247795
ethyl 6-amino-6-(2-fluoro-4-methoxyphenyl)hexanoate
CID 60861338
4-amino-4-(2,5-difluorophenyl)butan-1-ol
CID 116861415
(1R)-1-(2,5-difluorophenyl)butane-1,4-diamine
CID 171204237
(1R)-1-(2,5-difluorophenyl)pentane-1,5-diamine
CID 171204239
ethyl 6-amino-6-(4-chlorophenyl)hexanoate
CID 60860824
ethyl 2-[[(1R)-1-(2,5-difluorophenyl)ethyl]-methylamino]acetate
CID 94417360
ethyl 5-amino-5-(4-methoxy-2-methylphenyl)pentanoate
CID 82367122
(1S)-1-(2,5-difluorophenyl)pentane-1,5-diamine;hydrochloride
CID 171223814

Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-5-(2,5-difluorophenyl)pentanoate?
The IUPAC name of ethyl 5-amino-5-(2,5-difluorophenyl)pentanoate (CID 60861649) is ethyl 5-amino-5-(2,5-difluorophenyl)pentanoate.
What is the SMILES notation for ethyl 5-amino-5-(2,5-difluorophenyl)pentanoate?
The canonical SMILES for ethyl 5-amino-5-(2,5-difluorophenyl)pentanoate is CCOC(=O)CCCC(N)c1cc(F)ccc1F.
What is the InChIKey of ethyl 5-amino-5-(2,5-difluorophenyl)pentanoate?
The InChIKey is YWZIRJFZYWOZJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2NO2/c1-2-18-13(17)5-3-4-12(16)10-8-9(14)6-7-11(10)15/h6-8,12H,2-5,16H2,1H3.
What are the key properties of ethyl 5-amino-5-(2,5-difluorophenyl)pentanoate?
ethyl 5-amino-5-(2,5-difluorophenyl)pentanoate has a molecular weight of 257.28 g/mol, XLogP of 2.70, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-amino-5-(2,5-difluorophenyl)pentanoate is sourced from PubChem (CID 60861649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).