tert-butyl 2-amino-4,4,4-trifluoro-3-(trifluoromethyl)butanoate;hydrochloride

C9H14ClF6NO2 — CID 44717552

IUPACtert-butyl 2-amino-4,4,4-trifluoro-3-(trifluoromethyl)butanoate;hydrochloride
SMILESCC(C)(C)OC(=O)C(N)C(C(F)(F)F)C(F)(F)F.Cl
InChIInChI=1S/C9H13F6NO2.ClH/c1-7(2,3)18-6(17)4(16)5(8(10,11)12)9(13,14)15;/h4-5H,16H2,1-3H3;1H
InChIKeyABXZTCCDWRUJHK-UHFFFAOYSA-N
MW317.66 g/mol
LogP2.82
Rot. Bonds2

About tert-butyl 2-amino-4,4,4-trifluoro-3-(trifluoromethyl)butanoate;hydrochloride

tert-butyl 2-amino-4,4,4-trifluoro-3-(trifluoromethyl)butanoate;hydrochloride (PubChem CID 44717552) has the molecular formula C9H14ClF6NO2 and a molecular weight of 317.66 g/mol. Its IUPAC name is tert-butyl 2-amino-4,4,4-trifluoro-3-(trifluoromethyl)butanoate;hydrochloride.

Molecular Properties

Compound Nametert-butyl 2-amino-4,4,4-trifluoro-3-(trifluoromethyl)butanoate;hydrochloride
PubChem CID44717552
Molecular FormulaC9H14ClF6NO2
Molecular Weight317.66 g/mol
Exact Mass317.06
IUPAC Nametert-butyl 2-amino-4,4,4-trifluoro-3-(trifluoromethyl)butanoate;hydrochloride
SMILESCC(C)(C)OC(=O)C(N)C(C(F)(F)F)C(F)(F)F.Cl
InChIInChI=1S/C9H13F6NO2.ClH/c1-7(2,3)18-6(17)4(16)5(8(10,11)12)9(13,14)15;/h4-5H,16H2,1-3H3;1H
InChIKeyABXZTCCDWRUJHK-UHFFFAOYSA-N
XLogP2.82
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.66
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl (2R,3R)-3-amino-4,4,4-trifluoro-2-methoxybutanoate
CID 150203117
(2R)-2-amino-4,4,4-trifluoro-3-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid
CID 170905684
tert-butyl (2R,3S)-2-amino-3-hydroxybutanoate
CID 6941814
tert-butyl (2S)-2-aminopropanoate;dihydrochloride
CID 142726161
tert-butyl (2R)-2-amino-3-fluoropropanoate;hydrochloride
CID 171363962
tert-butyl (2S)-2-amino-3,3-dimethylbutanoate;hydrochloride
CID 56776989
ditert-butyl 2,3-bis(deuterioamino)butanedioate
CID 175944485
tert-butyl (2S,3S)-2-amino-3-[(2-methylpropan-2-yl)oxy]butanoate
CID 91539834
ditert-butyl 2-amino-3-(aminomethyl)butanedioate
CID 154956810
tert-butyl 2-fluoropropanoate
CID 91554233
acetic acid;(3R)-3-amino-2-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 88525633
ditert-butyl (2S,4S)-2-amino-4-fluoropentanedioate;hydrochloride
CID 155412583

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-amino-4,4,4-trifluoro-3-(trifluoromethyl)butanoate;hydrochloride?
The IUPAC name of tert-butyl 2-amino-4,4,4-trifluoro-3-(trifluoromethyl)butanoate;hydrochloride (CID 44717552) is tert-butyl 2-amino-4,4,4-trifluoro-3-(trifluoromethyl)butanoate;hydrochloride.
What is the SMILES notation for tert-butyl 2-amino-4,4,4-trifluoro-3-(trifluoromethyl)butanoate;hydrochloride?
The canonical SMILES for tert-butyl 2-amino-4,4,4-trifluoro-3-(trifluoromethyl)butanoate;hydrochloride is CC(C)(C)OC(=O)C(N)C(C(F)(F)F)C(F)(F)F.Cl.
What is the InChIKey of tert-butyl 2-amino-4,4,4-trifluoro-3-(trifluoromethyl)butanoate;hydrochloride?
The InChIKey is ABXZTCCDWRUJHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F6NO2.ClH/c1-7(2,3)18-6(17)4(16)5(8(10,11)12)9(13,14)15;/h4-5H,16H2,1-3H3;1H.
What are the key properties of tert-butyl 2-amino-4,4,4-trifluoro-3-(trifluoromethyl)butanoate;hydrochloride?
tert-butyl 2-amino-4,4,4-trifluoro-3-(trifluoromethyl)butanoate;hydrochloride has a molecular weight of 317.66 g/mol, XLogP of 2.82, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-amino-4,4,4-trifluoro-3-(trifluoromethyl)butanoate;hydrochloride is sourced from PubChem (CID 44717552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).