methyl 3-methyl-2-[(4,4,4-trifluoro-3-methylbut-2-enyl)amino]butanoate

C11H18F3NO2 — CID 123842375

IUPACmethyl 3-methyl-2-[(4,4,4-trifluoro-3-methylbut-2-enyl)amino]butanoate
SMILESCOC(=O)C(NCC=C(C)C(F)(F)F)C(C)C
InChIInChI=1S/C11H18F3NO2/c1-7(2)9(10(16)17-4)15-6-5-8(3)11(12,13)14/h5,7,9,15H,6H2,1-4H3
InChIKeyBJKIUKSQGHTETH-UHFFFAOYSA-N
MW253.26 g/mol
LogP2.28
Rot. Bonds5

About methyl 3-methyl-2-[(4,4,4-trifluoro-3-methylbut-2-enyl)amino]butanoate

methyl 3-methyl-2-[(4,4,4-trifluoro-3-methylbut-2-enyl)amino]butanoate (PubChem CID 123842375) has the molecular formula C11H18F3NO2 and a molecular weight of 253.26 g/mol. Its IUPAC name is methyl 3-methyl-2-[(4,4,4-trifluoro-3-methylbut-2-enyl)amino]butanoate.

Molecular Properties

Compound Namemethyl 3-methyl-2-[(4,4,4-trifluoro-3-methylbut-2-enyl)amino]butanoate
PubChem CID123842375
Molecular FormulaC11H18F3NO2
Molecular Weight253.26 g/mol
Exact Mass253.13
IUPAC Namemethyl 3-methyl-2-[(4,4,4-trifluoro-3-methylbut-2-enyl)amino]butanoate
SMILESCOC(=O)C(NCC=C(C)C(F)(F)F)C(C)C
InChIInChI=1S/C11H18F3NO2/c1-7(2)9(10(16)17-4)15-6-5-8(3)11(12,13)14/h5,7,9,15H,6H2,1-4H3
InChIKeyBJKIUKSQGHTETH-UHFFFAOYSA-N
XLogP2.28
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.26
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl 3-methyl-2-[(4,4,4-trifluoro-3-methylbut-2-enyl)amino]butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Methyl 3-methyl-2-[2-(trifluoromethyl)prop-2-enoylamino]butanoate
CID 134832508
methyl 3-methyl-2-[[(E)-4,4,4-trifluoro-3-methylbut-2-enoyl]amino]butanoate
CID 89976476
methyl (2R)-3-methyl-2-[[(2R)-1,1,1-trifluoro-3,3-dimethylpent-4-en-2-yl]amino]butanoate
CID 118176160
methyl (2S)-3-methyl-2-[[(2S)-1,1,1-trifluoro-3,3-dimethylpent-4-en-2-yl]amino]butanoate
CID 118176171
Methyl 2-(oxetan-3-yl)-2-[(4,4,4-trifluoro-3-methylbut-2-enyl)amino]acetate
CID 123198444
Methyl 2-[(4,4,4-trifluoro-3-methylbut-2-enyl)amino]propanoate
CID 123222059
Methyl 2-[(4,4,4-trifluoro-3-methylbut-2-enyl)amino]acetate
CID 123281768
Methyl 1-[(4,4,4-trifluoro-3-methylbut-2-enyl)amino]cyclopropane-1-carboxylate
CID 123295322
Ethyl 2-(oxetan-3-yl)-2-[(4,4,4-trifluoro-3-methylbut-2-enyl)amino]acetate
CID 123737708
methyl 3-methyl-2-[[(2S)-1,1,1-trifluoro-3,3-dimethylpent-4-en-2-yl]amino]butanoate
CID 129106945
Methyl 3-methyl-2-[(1,1,1-trifluoro-3,3-dimethylpent-4-en-2-yl)amino]butanoate
CID 134235184
methyl 3-methyl-2-[[(E)-1,1,1-trifluoro-3,3-dimethylhex-4-en-2-yl]amino]butanoate
CID 134235242

Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-2-[(4,4,4-trifluoro-3-methylbut-2-enyl)amino]butanoate?
The IUPAC name of methyl 3-methyl-2-[(4,4,4-trifluoro-3-methylbut-2-enyl)amino]butanoate (CID 123842375) is methyl 3-methyl-2-[(4,4,4-trifluoro-3-methylbut-2-enyl)amino]butanoate.
What is the SMILES notation for methyl 3-methyl-2-[(4,4,4-trifluoro-3-methylbut-2-enyl)amino]butanoate?
The canonical SMILES for methyl 3-methyl-2-[(4,4,4-trifluoro-3-methylbut-2-enyl)amino]butanoate is COC(=O)C(NCC=C(C)C(F)(F)F)C(C)C.
What is the InChIKey of methyl 3-methyl-2-[(4,4,4-trifluoro-3-methylbut-2-enyl)amino]butanoate?
The InChIKey is BJKIUKSQGHTETH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F3NO2/c1-7(2)9(10(16)17-4)15-6-5-8(3)11(12,13)14/h5,7,9,15H,6H2,1-4H3.
What are the key properties of methyl 3-methyl-2-[(4,4,4-trifluoro-3-methylbut-2-enyl)amino]butanoate?
methyl 3-methyl-2-[(4,4,4-trifluoro-3-methylbut-2-enyl)amino]butanoate has a molecular weight of 253.26 g/mol, XLogP of 2.28, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-2-[(4,4,4-trifluoro-3-methylbut-2-enyl)amino]butanoate is sourced from PubChem (CID 123842375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).