tert-butyl 4-[ethyl(2,2,2-trifluoroethyl)amino]-4-oxobutanoate

C12H20F3NO3 — CID 106707273

IUPACtert-butyl 4-[ethyl(2,2,2-trifluoroethyl)amino]-4-oxobutanoate
SMILESCCN(CC(F)(F)F)C(=O)CCC(=O)OC(C)(C)C
InChIInChI=1S/C12H20F3NO3/c1-5-16(8-12(13,14)15)9(17)6-7-10(18)19-11(2,3)4/h5-8H2,1-4H3
InChIKeyFMPPAUORNZDIHT-UHFFFAOYSA-N
MW283.29 g/mol
LogP2.52
Rot. Bonds5

About tert-butyl 4-[ethyl(2,2,2-trifluoroethyl)amino]-4-oxobutanoate

tert-butyl 4-[ethyl(2,2,2-trifluoroethyl)amino]-4-oxobutanoate (PubChem CID 106707273) has the molecular formula C12H20F3NO3 and a molecular weight of 283.29 g/mol. Its IUPAC name is tert-butyl 4-[ethyl(2,2,2-trifluoroethyl)amino]-4-oxobutanoate.

Molecular Properties

Compound Nametert-butyl 4-[ethyl(2,2,2-trifluoroethyl)amino]-4-oxobutanoate
PubChem CID106707273
Molecular FormulaC12H20F3NO3
Molecular Weight283.29 g/mol
Exact Mass283.14
IUPAC Nametert-butyl 4-[ethyl(2,2,2-trifluoroethyl)amino]-4-oxobutanoate
SMILESCCN(CC(F)(F)F)C(=O)CCC(=O)OC(C)(C)C
InChIInChI=1S/C12H20F3NO3/c1-5-16(8-12(13,14)15)9(17)6-7-10(18)19-11(2,3)4/h5-8H2,1-4H3
InChIKeyFMPPAUORNZDIHT-UHFFFAOYSA-N
XLogP2.52
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.29
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-N-Methylaminobutyric acid, N-trifluoroacetyl-, n-butyl ester
CID 13633848
Tert-butyl 4-(2,2-difluorobutanoylamino)butanoate
CID 88588062
Tert-butyl 4-(2,2-difluoroethylamino)-4-oxobutanoate
CID 106707626
Tert-butyl 4-oxo-4-(1,1,1-trifluoropropan-2-ylamino)butanoate
CID 147406403
tert-butyl (3S)-4-[ethyl(2,2,2-trifluoroethyl)amino]-3-methyl-4-oxobutanoate
CID 147963803
tert-butyl (3S)-4-(2,2-difluoroethylamino)-3-methyl-4-oxobutanoate
CID 149145230
tert-butyl (3S)-3-methyl-4-oxo-4-(3,3,3-trifluoropropylamino)butanoate
CID 149507288
Tert-butyl 3,3-dimethyl-4-oxo-4-(2,2,2-trifluoroethylamino)butanoate
CID 159536820
Tert-butyl 2-[1-[methyl(2,2,2-trifluoroethyl)carbamoyl]cyclopropyl]acetate
CID 160714334
tert-butyl (3S)-3-methyl-4-[methyl(2,2,2-trifluoroethyl)amino]-4-oxobutanoate
CID 161817706
tert-butyl (3S)-3-methyl-4-[methyl(3,3,3-trifluoropropyl)amino]-4-oxobutanoate
CID 161863957
4-[Butyl(2,2,2-trifluoroethyl)amino]-4-oxobutanoic acid
CID 54875519

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[ethyl(2,2,2-trifluoroethyl)amino]-4-oxobutanoate?
The IUPAC name of tert-butyl 4-[ethyl(2,2,2-trifluoroethyl)amino]-4-oxobutanoate (CID 106707273) is tert-butyl 4-[ethyl(2,2,2-trifluoroethyl)amino]-4-oxobutanoate.
What is the SMILES notation for tert-butyl 4-[ethyl(2,2,2-trifluoroethyl)amino]-4-oxobutanoate?
The canonical SMILES for tert-butyl 4-[ethyl(2,2,2-trifluoroethyl)amino]-4-oxobutanoate is CCN(CC(F)(F)F)C(=O)CCC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 4-[ethyl(2,2,2-trifluoroethyl)amino]-4-oxobutanoate?
The InChIKey is FMPPAUORNZDIHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F3NO3/c1-5-16(8-12(13,14)15)9(17)6-7-10(18)19-11(2,3)4/h5-8H2,1-4H3.
What are the key properties of tert-butyl 4-[ethyl(2,2,2-trifluoroethyl)amino]-4-oxobutanoate?
tert-butyl 4-[ethyl(2,2,2-trifluoroethyl)amino]-4-oxobutanoate has a molecular weight of 283.29 g/mol, XLogP of 2.52, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[ethyl(2,2,2-trifluoroethyl)amino]-4-oxobutanoate is sourced from PubChem (CID 106707273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).