ethyl 2-amino-4,4,4-trifluorobutanoate;hydrochloride

C6H11ClF3NO2 — CID 23635341

IUPACethyl 2-amino-4,4,4-trifluorobutanoate;hydrochloride
SMILESCCOC(=O)C(N)CC(F)(F)F.Cl
InChIInChI=1S/C6H10F3NO2.ClH/c1-2-12-5(11)4(10)3-6(7,8)9;/h4H,2-3,10H2,1H3;1H
InChIKeyNSWWEXCIWCDUEY-UHFFFAOYSA-N
MW221.61 g/mol
LogP1.25
Rot. Bonds3

About ethyl 2-amino-4,4,4-trifluorobutanoate;hydrochloride

ethyl 2-amino-4,4,4-trifluorobutanoate;hydrochloride (PubChem CID 23635341) has the molecular formula C6H11ClF3NO2 and a molecular weight of 221.61 g/mol. Its IUPAC name is ethyl 2-amino-4,4,4-trifluorobutanoate;hydrochloride.

Molecular Properties

Compound Nameethyl 2-amino-4,4,4-trifluorobutanoate;hydrochloride
PubChem CID23635341
Molecular FormulaC6H11ClF3NO2
Molecular Weight221.61 g/mol
Exact Mass221.04
IUPAC Nameethyl 2-amino-4,4,4-trifluorobutanoate;hydrochloride
SMILESCCOC(=O)C(N)CC(F)(F)F.Cl
InChIInChI=1S/C6H10F3NO2.ClH/c1-2-12-5(11)4(10)3-6(7,8)9;/h4H,2-3,10H2,1H3;1H
InChIKeyNSWWEXCIWCDUEY-UHFFFAOYSA-N
XLogP1.25
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.61
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Alanine, ethyl ester, hydrochloride (1:1)
CID 102560
ethyl (2S)-2-aminobutanoate hydrochloride
CID 12844024
methyl (2R)-2-aminobutanoate hydrochloride
CID 13283516
Methyl 2-aminobutanoate hydrochloride
CID 13283515
L-Alanine, ethyl ester, hydrochloride (1:1)
CID 2724356
Ethyl 3-amino-4,4,4-trifluorobutanoate
CID 2774311
(R)-Ethyl 2-amino-propionate hydrochloride
CID 10236019
Ethyl 2-amino-3,3,3-trifluoropropanoate
CID 10910004
Methyl 2-amino-3,3,3-trifluoropropanoate hydrochloride
CID 14825460
Methyl 2-amino-4,4,4-trifluorobutanoate hydrochloride
CID 44717559
2-Amino-3,3,3-Trifluoro-Propionic Acid Ethyl Ester Hydrochloride
CID 45790935
3,3,3-Trifluoroalanine methyl ester hydrochloride
CID 50851122

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-4,4,4-trifluorobutanoate;hydrochloride?
The IUPAC name of ethyl 2-amino-4,4,4-trifluorobutanoate;hydrochloride (CID 23635341) is ethyl 2-amino-4,4,4-trifluorobutanoate;hydrochloride.
What is the SMILES notation for ethyl 2-amino-4,4,4-trifluorobutanoate;hydrochloride?
The canonical SMILES for ethyl 2-amino-4,4,4-trifluorobutanoate;hydrochloride is CCOC(=O)C(N)CC(F)(F)F.Cl.
What is the InChIKey of ethyl 2-amino-4,4,4-trifluorobutanoate;hydrochloride?
The InChIKey is NSWWEXCIWCDUEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10F3NO2.ClH/c1-2-12-5(11)4(10)3-6(7,8)9;/h4H,2-3,10H2,1H3;1H.
What are the key properties of ethyl 2-amino-4,4,4-trifluorobutanoate;hydrochloride?
ethyl 2-amino-4,4,4-trifluorobutanoate;hydrochloride has a molecular weight of 221.61 g/mol, XLogP of 1.25, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-4,4,4-trifluorobutanoate;hydrochloride is sourced from PubChem (CID 23635341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).