methyl 3-methyl-2-[[(E)-1,1,1-trifluoro-3,3-dimethylhex-4-en-2-yl]amino]butanoate

C14H24F3NO2 — CID 134235242

IUPACmethyl 3-methyl-2-[[(E)-1,1,1-trifluoro-3,3-dimethylhex-4-en-2-yl]amino]butanoate
SMILESC/C=C/C(C)(C)C(NC(C(=O)OC)C(C)C)C(F)(F)F
InChIInChI=1S/C14H24F3NO2/c1-7-8-13(4,5)12(14(15,16)17)18-10(9(2)3)11(19)20-6/h7-10,12,18H,1-6H3/b8-7+
InChIKeyDCXOJEVZLYVYLV-BQYQJAHWSA-N
MW295.35 g/mol
LogP3.31
Rot. Bonds6

About methyl 3-methyl-2-[[(E)-1,1,1-trifluoro-3,3-dimethylhex-4-en-2-yl]amino]butanoate

methyl 3-methyl-2-[[(E)-1,1,1-trifluoro-3,3-dimethylhex-4-en-2-yl]amino]butanoate (PubChem CID 134235242) has the molecular formula C14H24F3NO2 and a molecular weight of 295.35 g/mol. Its IUPAC name is methyl 3-methyl-2-[[(E)-1,1,1-trifluoro-3,3-dimethylhex-4-en-2-yl]amino]butanoate.

Molecular Properties

Compound Namemethyl 3-methyl-2-[[(E)-1,1,1-trifluoro-3,3-dimethylhex-4-en-2-yl]amino]butanoate
PubChem CID134235242
Molecular FormulaC14H24F3NO2
Molecular Weight295.35 g/mol
Exact Mass295.18
IUPAC Namemethyl 3-methyl-2-[[(E)-1,1,1-trifluoro-3,3-dimethylhex-4-en-2-yl]amino]butanoate
SMILESC/C=C/C(C)(C)C(NC(C(=O)OC)C(C)C)C(F)(F)F
InChIInChI=1S/C14H24F3NO2/c1-7-8-13(4,5)12(14(15,16)17)18-10(9(2)3)11(19)20-6/h7-10,12,18H,1-6H3/b8-7+
InChIKeyDCXOJEVZLYVYLV-BQYQJAHWSA-N
XLogP3.31
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.35
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-2-[[(E)-1,1,1-trifluoro-3,3-dimethylhex-4-en-2-yl]amino]butanoate?
The IUPAC name of methyl 3-methyl-2-[[(E)-1,1,1-trifluoro-3,3-dimethylhex-4-en-2-yl]amino]butanoate (CID 134235242) is methyl 3-methyl-2-[[(E)-1,1,1-trifluoro-3,3-dimethylhex-4-en-2-yl]amino]butanoate.
What is the SMILES notation for methyl 3-methyl-2-[[(E)-1,1,1-trifluoro-3,3-dimethylhex-4-en-2-yl]amino]butanoate?
The canonical SMILES for methyl 3-methyl-2-[[(E)-1,1,1-trifluoro-3,3-dimethylhex-4-en-2-yl]amino]butanoate is C/C=C/C(C)(C)C(NC(C(=O)OC)C(C)C)C(F)(F)F.
What is the InChIKey of methyl 3-methyl-2-[[(E)-1,1,1-trifluoro-3,3-dimethylhex-4-en-2-yl]amino]butanoate?
The InChIKey is DCXOJEVZLYVYLV-BQYQJAHWSA-N. The full InChI is InChI=1S/C14H24F3NO2/c1-7-8-13(4,5)12(14(15,16)17)18-10(9(2)3)11(19)20-6/h7-10,12,18H,1-6H3/b8-7+.
What are the key properties of methyl 3-methyl-2-[[(E)-1,1,1-trifluoro-3,3-dimethylhex-4-en-2-yl]amino]butanoate?
methyl 3-methyl-2-[[(E)-1,1,1-trifluoro-3,3-dimethylhex-4-en-2-yl]amino]butanoate has a molecular weight of 295.35 g/mol, XLogP of 3.31, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-2-[[(E)-1,1,1-trifluoro-3,3-dimethylhex-4-en-2-yl]amino]butanoate is sourced from PubChem (CID 134235242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).