methyl 2-(2,2-difluoroethylamino)-3-methylbutanoate

C8H15F2NO2 — CID 60922927

IUPACmethyl 2-(2,2-difluoroethylamino)-3-methylbutanoate
SMILESCOC(=O)C(NCC(F)F)C(C)C
InChIInChI=1S/C8H15F2NO2/c1-5(2)7(8(12)13-3)11-4-6(9)10/h5-7,11H,4H2,1-3H3
InChIKeyRQLDSPAKHSWZLC-UHFFFAOYSA-N
MW195.21 g/mol
LogP1.04
Rot. Bonds5

About methyl 2-(2,2-difluoroethylamino)-3-methylbutanoate

methyl 2-(2,2-difluoroethylamino)-3-methylbutanoate (PubChem CID 60922927) has the molecular formula C8H15F2NO2 and a molecular weight of 195.21 g/mol. Its IUPAC name is methyl 2-(2,2-difluoroethylamino)-3-methylbutanoate.

Molecular Properties

Compound Namemethyl 2-(2,2-difluoroethylamino)-3-methylbutanoate
PubChem CID60922927
Molecular FormulaC8H15F2NO2
Molecular Weight195.21 g/mol
Exact Mass195.11
IUPAC Namemethyl 2-(2,2-difluoroethylamino)-3-methylbutanoate
SMILESCOC(=O)C(NCC(F)F)C(C)C
InChIInChI=1S/C8H15F2NO2/c1-5(2)7(8(12)13-3)11-4-6(9)10/h5-7,11H,4H2,1-3H3
InChIKeyRQLDSPAKHSWZLC-UHFFFAOYSA-N
XLogP1.04
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.21
LogP ≤ 51.04
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
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-, propyl ester
CID 622604
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 2-(2,2-difluoroethylamino)-3-methylbutanoate?
The IUPAC name of methyl 2-(2,2-difluoroethylamino)-3-methylbutanoate (CID 60922927) is methyl 2-(2,2-difluoroethylamino)-3-methylbutanoate.
What is the SMILES notation for methyl 2-(2,2-difluoroethylamino)-3-methylbutanoate?
The canonical SMILES for methyl 2-(2,2-difluoroethylamino)-3-methylbutanoate is COC(=O)C(NCC(F)F)C(C)C.
What is the InChIKey of methyl 2-(2,2-difluoroethylamino)-3-methylbutanoate?
The InChIKey is RQLDSPAKHSWZLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15F2NO2/c1-5(2)7(8(12)13-3)11-4-6(9)10/h5-7,11H,4H2,1-3H3.
What are the key properties of methyl 2-(2,2-difluoroethylamino)-3-methylbutanoate?
methyl 2-(2,2-difluoroethylamino)-3-methylbutanoate has a molecular weight of 195.21 g/mol, XLogP of 1.04, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2,2-difluoroethylamino)-3-methylbutanoate is sourced from PubChem (CID 60922927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).