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

C12H15F2NO2 — CID 59009740

IUPACethyl 3-amino-4-(2,5-difluorophenyl)butanoate
SMILESCCOC(=O)CC(N)Cc1cc(F)ccc1F
InChIInChI=1S/C12H15F2NO2/c1-2-17-12(16)7-10(15)6-8-5-9(13)3-4-11(8)14/h3-5,10H,2,6-7,15H2,1H3
InChIKeyFGYUDWZYOJWMCF-UHFFFAOYSA-N
MW243.25 g/mol
LogP1.79
Rot. Bonds5

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

ethyl 3-amino-4-(2,5-difluorophenyl)butanoate (PubChem CID 59009740) has the molecular formula C12H15F2NO2 and a molecular weight of 243.25 g/mol. Its IUPAC name is ethyl 3-amino-4-(2,5-difluorophenyl)butanoate.

Molecular Properties

Compound Nameethyl 3-amino-4-(2,5-difluorophenyl)butanoate
PubChem CID59009740
Molecular FormulaC12H15F2NO2
Molecular Weight243.25 g/mol
Exact Mass243.11
IUPAC Nameethyl 3-amino-4-(2,5-difluorophenyl)butanoate
SMILESCCOC(=O)CC(N)Cc1cc(F)ccc1F
InChIInChI=1S/C12H15F2NO2/c1-2-17-12(16)7-10(15)6-8-5-9(13)3-4-11(8)14/h3-5,10H,2,6-7,15H2,1H3
InChIKeyFGYUDWZYOJWMCF-UHFFFAOYSA-N
XLogP1.79
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.25
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-amino-4-(2,5-difluorophenyl)butanoate
CID 72978585
ethyl 3-amino-4-(4-fluorophenyl)butanoate
CID 82351777
ethyl 3-(butylamino)-4-(2,5-difluorophenyl)butanoate
CID 82351908
ethyl 3-(benzylamino)-4-(2,5-difluorophenyl)butanoate
CID 59009732
(3R)-3-amino-4-(2,5-difluorophenyl)-1-(3-methyl-1,2,4-oxadiazol-5-yl)butan-1-one
CID 44561120
2-amino-3-(2,5-difluorophenyl)propan-1-ol;hydrochloride
CID 170891936
3-(2,5-difluorophenyl)-1,1-diethoxypropan-2-amine
CID 79495766
methyl 3-amino-4-(5-fluoro-2-nitrophenyl)butanoate
CID 138688284
1-(2,5-difluorophenyl)-3-(4-methylphenyl)propan-2-amine
CID 62329924
1-(2,5-difluorophenyl)-3-methylsulfonylpropan-2-amine
CID 82239345
ethyl (3S)-3-amino-3-(4-fluoro-2-methoxyphenyl)propanoate
CID 171224920
ethyl 5-amino-5-(2,5-difluorophenyl)-3-methylpentanoate
CID 62935187

Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-4-(2,5-difluorophenyl)butanoate?
The IUPAC name of ethyl 3-amino-4-(2,5-difluorophenyl)butanoate (CID 59009740) is ethyl 3-amino-4-(2,5-difluorophenyl)butanoate.
What is the SMILES notation for ethyl 3-amino-4-(2,5-difluorophenyl)butanoate?
The canonical SMILES for ethyl 3-amino-4-(2,5-difluorophenyl)butanoate is CCOC(=O)CC(N)Cc1cc(F)ccc1F.
What is the InChIKey of ethyl 3-amino-4-(2,5-difluorophenyl)butanoate?
The InChIKey is FGYUDWZYOJWMCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F2NO2/c1-2-17-12(16)7-10(15)6-8-5-9(13)3-4-11(8)14/h3-5,10H,2,6-7,15H2,1H3.
What are the key properties of ethyl 3-amino-4-(2,5-difluorophenyl)butanoate?
ethyl 3-amino-4-(2,5-difluorophenyl)butanoate has a molecular weight of 243.25 g/mol, XLogP of 1.79, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-4-(2,5-difluorophenyl)butanoate is sourced from PubChem (CID 59009740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).