ethyl 2-amino-3-[4-(difluoromethyl)phenyl]propanoate;hydrochloride

C12H16ClF2NO2 — CID 138987643

IUPACethyl 2-amino-3-[4-(difluoromethyl)phenyl]propanoate;hydrochloride
SMILESCCOC(=O)C(N)Cc1ccc(C(F)F)cc1.Cl
InChIInChI=1S/C12H15F2NO2.ClH/c1-2-17-12(16)10(15)7-8-3-5-9(6-4-8)11(13)14;/h3-6,10-11H,2,7,15H2,1H3;1H
InChIKeyKZQCFKPKSJCRNA-UHFFFAOYSA-N
MW279.71 g/mol
LogP2.48
Rot. Bonds5

About ethyl 2-amino-3-[4-(difluoromethyl)phenyl]propanoate;hydrochloride

ethyl 2-amino-3-[4-(difluoromethyl)phenyl]propanoate;hydrochloride (PubChem CID 138987643) has the molecular formula C12H16ClF2NO2 and a molecular weight of 279.71 g/mol. Its IUPAC name is ethyl 2-amino-3-[4-(difluoromethyl)phenyl]propanoate;hydrochloride.

Molecular Properties

Compound Nameethyl 2-amino-3-[4-(difluoromethyl)phenyl]propanoate;hydrochloride
PubChem CID138987643
Molecular FormulaC12H16ClF2NO2
Molecular Weight279.71 g/mol
Exact Mass279.08
IUPAC Nameethyl 2-amino-3-[4-(difluoromethyl)phenyl]propanoate;hydrochloride
SMILESCCOC(=O)C(N)Cc1ccc(C(F)F)cc1.Cl
InChIInChI=1S/C12H15F2NO2.ClH/c1-2-17-12(16)10(15)7-8-3-5-9(6-4-8)11(13)14;/h3-6,10-11H,2,7,15H2,1H3;1H
InChIKeyKZQCFKPKSJCRNA-UHFFFAOYSA-N
XLogP2.48
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.71
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Endorphenyl
CID 6925665
Methyl L-phenylalaninate hydrochloride
CID 75736
Ethyl 3-phenyl-DL-alaninate
CID 102688
(2R)-2-azaniumyl-3-phenylpropanoate
CID 6919011
L-Phenylalanine, 23
CID 57397115
L-Phenylalanine, methyl ester
CID 736234
CID 6926425
CID 6926425
2-Amino-3-phenyl-4,4-difluorobutyric acid
CID 4401768
(S)-2-Amino-3-(3-(trifluoromethyl)phenyl)propanoic acid
CID 2777600
(2S)-2-amino-3-(4-methylphenyl)propanoic acid
CID 151513
(R)-Methyl 2-amino-3-phenylpropanoate
CID 853474
Methyl 3-phenyl-DL-alaninate hydrochloride
CID 3084017

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-3-[4-(difluoromethyl)phenyl]propanoate;hydrochloride?
The IUPAC name of ethyl 2-amino-3-[4-(difluoromethyl)phenyl]propanoate;hydrochloride (CID 138987643) is ethyl 2-amino-3-[4-(difluoromethyl)phenyl]propanoate;hydrochloride.
What is the SMILES notation for ethyl 2-amino-3-[4-(difluoromethyl)phenyl]propanoate;hydrochloride?
The canonical SMILES for ethyl 2-amino-3-[4-(difluoromethyl)phenyl]propanoate;hydrochloride is CCOC(=O)C(N)Cc1ccc(C(F)F)cc1.Cl.
What is the InChIKey of ethyl 2-amino-3-[4-(difluoromethyl)phenyl]propanoate;hydrochloride?
The InChIKey is KZQCFKPKSJCRNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F2NO2.ClH/c1-2-17-12(16)10(15)7-8-3-5-9(6-4-8)11(13)14;/h3-6,10-11H,2,7,15H2,1H3;1H.
What are the key properties of ethyl 2-amino-3-[4-(difluoromethyl)phenyl]propanoate;hydrochloride?
ethyl 2-amino-3-[4-(difluoromethyl)phenyl]propanoate;hydrochloride has a molecular weight of 279.71 g/mol, XLogP of 2.48, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-3-[4-(difluoromethyl)phenyl]propanoate;hydrochloride is sourced from PubChem (CID 138987643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).