methyl 3-methyl-2-(2,2,2-trifluoroethylamino)butanoate

C8H14F3NO2 — CID 43452296

IUPACmethyl 3-methyl-2-(2,2,2-trifluoroethylamino)butanoate
SMILESCOC(=O)C(NCC(F)(F)F)C(C)C
InChIInChI=1S/C8H14F3NO2/c1-5(2)6(7(13)14-3)12-4-8(9,10)11/h5-6,12H,4H2,1-3H3
InChIKeyLQVRWTAIYCCQAJ-UHFFFAOYSA-N
MW213.20 g/mol
LogP1.34
Rot. Bonds4

About methyl 3-methyl-2-(2,2,2-trifluoroethylamino)butanoate

methyl 3-methyl-2-(2,2,2-trifluoroethylamino)butanoate (PubChem CID 43452296) has the molecular formula C8H14F3NO2 and a molecular weight of 213.20 g/mol. Its IUPAC name is methyl 3-methyl-2-(2,2,2-trifluoroethylamino)butanoate.

Molecular Properties

Compound Namemethyl 3-methyl-2-(2,2,2-trifluoroethylamino)butanoate
PubChem CID43452296
Molecular FormulaC8H14F3NO2
Molecular Weight213.20 g/mol
Exact Mass213.10
IUPAC Namemethyl 3-methyl-2-(2,2,2-trifluoroethylamino)butanoate
SMILESCOC(=O)C(NCC(F)(F)F)C(C)C
InChIInChI=1S/C8H14F3NO2/c1-5(2)6(7(13)14-3)12-4-8(9,10)11/h5-6,12H,4H2,1-3H3
InChIKeyLQVRWTAIYCCQAJ-UHFFFAOYSA-N
XLogP1.34
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.20
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl N-acetylvalinate
CID 301593
Methyl N-acetyl-L-valinate
CID 638154
l-Valine, n-heptafluorobutyryl-, propyl ester
CID 622604
Methyl N-(trifluoroacetyl)-L-leucinate
CID 14389998
Methyl 3-methyl-2-(methylamino)butanoate hydrochloride
CID 73187978
Methyl 4,4,4-trifluoro-2-(methylamino)butanoate hydrochloride
CID 155820558
Methyl (2R)-2-acetamido-3-methylbutanoate
CID 11008407
Ctk4C4913
CID 10656890
ethyl (2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoate
CID 14949280
Trifluoromethylvaline
CID 129710125
l-Valine, n-heptafluorobutyryl-, isobutyl ester
CID 13743568
l-Valine, n-pentafluoropropionyl-, propyl ester
CID 13783246

Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-2-(2,2,2-trifluoroethylamino)butanoate?
The IUPAC name of methyl 3-methyl-2-(2,2,2-trifluoroethylamino)butanoate (CID 43452296) is methyl 3-methyl-2-(2,2,2-trifluoroethylamino)butanoate.
What is the SMILES notation for methyl 3-methyl-2-(2,2,2-trifluoroethylamino)butanoate?
The canonical SMILES for methyl 3-methyl-2-(2,2,2-trifluoroethylamino)butanoate is COC(=O)C(NCC(F)(F)F)C(C)C.
What is the InChIKey of methyl 3-methyl-2-(2,2,2-trifluoroethylamino)butanoate?
The InChIKey is LQVRWTAIYCCQAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14F3NO2/c1-5(2)6(7(13)14-3)12-4-8(9,10)11/h5-6,12H,4H2,1-3H3.
What are the key properties of methyl 3-methyl-2-(2,2,2-trifluoroethylamino)butanoate?
methyl 3-methyl-2-(2,2,2-trifluoroethylamino)butanoate has a molecular weight of 213.20 g/mol, XLogP of 1.34, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-2-(2,2,2-trifluoroethylamino)butanoate is sourced from PubChem (CID 43452296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).