2-amino-5,5,5-trifluoro-4-methylpentanoic acid;ethyl 2-amino-5,5,5-trifluoro-4-methylpentanoate;hydrochloride

C14H25ClF6N2O4 — CID 159408077

IUPAC2-amino-5,5,5-trifluoro-4-methylpentanoic acid;ethyl 2-amino-5,5,5-trifluoro-4-methylpentanoate;hydrochloride
SMILESCC(CC(N)C(=O)O)C(F)(F)F.CCOC(=O)C(N)CC(C)C(F)(F)F.Cl
InChIInChI=1S/C8H14F3NO2.C6H10F3NO2.ClH/c1-3-14-7(13)6(12)4-5(2)8(9,10)11;1-3(6(7,8)9)2-4(10)5(11)12;/h5-6H,3-4,12H2,1-2H3;3-4H,2,10H2,1H3,(H,11,12);1H
InChIKeyFHFUWTYEVFXXAC-UHFFFAOYSA-N
MW434.81 g/mol
LogP2.87
Rot. Bonds7

About 2-amino-5,5,5-trifluoro-4-methylpentanoic acid;ethyl 2-amino-5,5,5-trifluoro-4-methylpentanoate;hydrochloride

2-amino-5,5,5-trifluoro-4-methylpentanoic acid;ethyl 2-amino-5,5,5-trifluoro-4-methylpentanoate;hydrochloride (PubChem CID 159408077) has the molecular formula C14H25ClF6N2O4 and a molecular weight of 434.81 g/mol. Its IUPAC name is 2-amino-5,5,5-trifluoro-4-methylpentanoic acid;ethyl 2-amino-5,5,5-trifluoro-4-methylpentanoate;hydrochloride.

Molecular Properties

Compound Name2-amino-5,5,5-trifluoro-4-methylpentanoic acid;ethyl 2-amino-5,5,5-trifluoro-4-methylpentanoate;hydrochloride
PubChem CID159408077
Molecular FormulaC14H25ClF6N2O4
Molecular Weight434.81 g/mol
Exact Mass434.14
IUPAC Name2-amino-5,5,5-trifluoro-4-methylpentanoic acid;ethyl 2-amino-5,5,5-trifluoro-4-methylpentanoate;hydrochloride
SMILESCC(CC(N)C(=O)O)C(F)(F)F.CCOC(=O)C(N)CC(C)C(F)(F)F.Cl
InChIInChI=1S/C8H14F3NO2.C6H10F3NO2.ClH/c1-3-14-7(13)6(12)4-5(2)8(9,10)11;1-3(6(7,8)9)2-4(10)5(11)12;/h5-6H,3-4,12H2,1-2H3;3-4H,2,10H2,1H3,(H,11,12);1H
InChIKeyFHFUWTYEVFXXAC-UHFFFAOYSA-N
XLogP2.87
TPSA115.64 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.81
LogP ≤ 52.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (2R)-2-amino-5,5,5-trifluoro-4-methylpentanoate;hydrochloride
CID 170911098
ethyl (2S)-2-amino-4-methylpentanoate;hydrochloride
CID 11658447
ethyl (2S)-2-amino-4-fluoro-4-methylpentanoate;hydrochloride
CID 71743234
ethyl (2S)-2-amino-5,5,5-trifluoropentanoate;hydrochloride
CID 154727174
ethyl (2S)-2-amino-4-methylhexanoate
CID 86635246
(2R,4S)-2,4-diamino-5,5,5-trifluoropentanoic acid
CID 95241054
2-amino-3-[(2-amino-3-ethoxy-3-oxopropyl)disulfanyl]propanoic acid
CID 11173218
(2S,4R)-2-amino-4-ethoxypentanoic acid
CID 87418096
ethyl (2R)-2-amino-5,5,5-trifluoropentanoate
CID 95378431
5,5,5-trifluoro-4-methylpentan-2-amine
CID 55254968
methyl 2,5,5,5-tetrafluoro-4-methylpentanoate
CID 152605145
(2R,4R)-2-amino-4-fluoropentanoic acid
CID 55283897

Frequently Asked Questions

What is the IUPAC name of 2-amino-5,5,5-trifluoro-4-methylpentanoic acid;ethyl 2-amino-5,5,5-trifluoro-4-methylpentanoate;hydrochloride?
The IUPAC name of 2-amino-5,5,5-trifluoro-4-methylpentanoic acid;ethyl 2-amino-5,5,5-trifluoro-4-methylpentanoate;hydrochloride (CID 159408077) is 2-amino-5,5,5-trifluoro-4-methylpentanoic acid;ethyl 2-amino-5,5,5-trifluoro-4-methylpentanoate;hydrochloride.
What is the SMILES notation for 2-amino-5,5,5-trifluoro-4-methylpentanoic acid;ethyl 2-amino-5,5,5-trifluoro-4-methylpentanoate;hydrochloride?
The canonical SMILES for 2-amino-5,5,5-trifluoro-4-methylpentanoic acid;ethyl 2-amino-5,5,5-trifluoro-4-methylpentanoate;hydrochloride is CC(CC(N)C(=O)O)C(F)(F)F.CCOC(=O)C(N)CC(C)C(F)(F)F.Cl.
What is the InChIKey of 2-amino-5,5,5-trifluoro-4-methylpentanoic acid;ethyl 2-amino-5,5,5-trifluoro-4-methylpentanoate;hydrochloride?
The InChIKey is FHFUWTYEVFXXAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14F3NO2.C6H10F3NO2.ClH/c1-3-14-7(13)6(12)4-5(2)8(9,10)11;1-3(6(7,8)9)2-4(10)5(11)12;/h5-6H,3-4,12H2,1-2H3;3-4H,2,10H2,1H3,(H,11,12);1H.
What are the key properties of 2-amino-5,5,5-trifluoro-4-methylpentanoic acid;ethyl 2-amino-5,5,5-trifluoro-4-methylpentanoate;hydrochloride?
2-amino-5,5,5-trifluoro-4-methylpentanoic acid;ethyl 2-amino-5,5,5-trifluoro-4-methylpentanoate;hydrochloride has a molecular weight of 434.81 g/mol, XLogP of 2.87, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5,5,5-trifluoro-4-methylpentanoic acid;ethyl 2-amino-5,5,5-trifluoro-4-methylpentanoate;hydrochloride is sourced from PubChem (CID 159408077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).