ethyl 5-amino-5-(2,5-difluorophenyl)-3-methylpentanoate

C14H19F2NO2 — CID 62935187

IUPACethyl 5-amino-5-(2,5-difluorophenyl)-3-methylpentanoate
SMILESCCOC(=O)CC(C)CC(N)c1cc(F)ccc1F
InChIInChI=1S/C14H19F2NO2/c1-3-19-14(18)7-9(2)6-13(17)11-8-10(15)4-5-12(11)16/h4-5,8-9,13H,3,6-7,17H2,1-2H3
InChIKeyCTKKHOIFMXWMQL-UHFFFAOYSA-N
MW271.31 g/mol
LogP2.94
Rot. Bonds6

About ethyl 5-amino-5-(2,5-difluorophenyl)-3-methylpentanoate

ethyl 5-amino-5-(2,5-difluorophenyl)-3-methylpentanoate (PubChem CID 62935187) has the molecular formula C14H19F2NO2 and a molecular weight of 271.31 g/mol. Its IUPAC name is ethyl 5-amino-5-(2,5-difluorophenyl)-3-methylpentanoate.

Molecular Properties

Compound Nameethyl 5-amino-5-(2,5-difluorophenyl)-3-methylpentanoate
PubChem CID62935187
Molecular FormulaC14H19F2NO2
Molecular Weight271.31 g/mol
Exact Mass271.14
IUPAC Nameethyl 5-amino-5-(2,5-difluorophenyl)-3-methylpentanoate
SMILESCCOC(=O)CC(C)CC(N)c1cc(F)ccc1F
InChIInChI=1S/C14H19F2NO2/c1-3-19-14(18)7-9(2)6-13(17)11-8-10(15)4-5-12(11)16/h4-5,8-9,13H,3,6-7,17H2,1-2H3
InChIKeyCTKKHOIFMXWMQL-UHFFFAOYSA-N
XLogP2.94
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.31
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 5-amino-5-(2,5-difluorophenyl)pentanoate
CID 60861649
methyl (3R)-3-amino-3-(2,5-difluorophenyl)propanoate;hydrochloride
CID 171247795
methyl 5-amino-5-(2,4-difluoro-5-methylphenyl)-3-methylpentanoate
CID 79731967
ethyl 2-[[(1R)-1-(2,5-difluorophenyl)ethyl]-methylamino]acetate
CID 94417360
ethyl 5-amino-5-(3-fluoro-4-methoxyphenyl)-3-methylpentanoate
CID 62941655
1-(2,5-difluorophenyl)-3-ethylpentan-1-amine
CID 82922237
ethyl 5-amino-5-(5-bromo-2-ethoxyphenyl)-3-methylpentanoate
CID 62942372
ethyl (3S)-3-amino-3-(2-bromo-4-fluorophenyl)propanoate;hydrochloride
CID 171220782
ethyl (3S)-3-amino-3-(4-fluoro-2-methoxyphenyl)propanoate
CID 171224920
ethyl 3-amino-4-(2,5-difluorophenyl)butanoate
CID 59009740
ethyl (3S)-3-amino-3-(2-fluorophenyl)propanoate
CID 723062
ethyl (3R)-3-amino-3-(2,4,5-trifluorophenyl)propanoate;hydrochloride
CID 171209934

Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-5-(2,5-difluorophenyl)-3-methylpentanoate?
The IUPAC name of ethyl 5-amino-5-(2,5-difluorophenyl)-3-methylpentanoate (CID 62935187) is ethyl 5-amino-5-(2,5-difluorophenyl)-3-methylpentanoate.
What is the SMILES notation for ethyl 5-amino-5-(2,5-difluorophenyl)-3-methylpentanoate?
The canonical SMILES for ethyl 5-amino-5-(2,5-difluorophenyl)-3-methylpentanoate is CCOC(=O)CC(C)CC(N)c1cc(F)ccc1F.
What is the InChIKey of ethyl 5-amino-5-(2,5-difluorophenyl)-3-methylpentanoate?
The InChIKey is CTKKHOIFMXWMQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F2NO2/c1-3-19-14(18)7-9(2)6-13(17)11-8-10(15)4-5-12(11)16/h4-5,8-9,13H,3,6-7,17H2,1-2H3.
What are the key properties of ethyl 5-amino-5-(2,5-difluorophenyl)-3-methylpentanoate?
ethyl 5-amino-5-(2,5-difluorophenyl)-3-methylpentanoate has a molecular weight of 271.31 g/mol, XLogP of 2.94, 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)-3-methylpentanoate is sourced from PubChem (CID 62935187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).