3,4-dimethylpent-3-en-2-yl 2-[methyl-(2,2,2-trifluoroacetyl)amino]acetate

C12H18F3NO3 — CID 20712415

IUPAC3,4-dimethylpent-3-en-2-yl 2-[methyl-(2,2,2-trifluoroacetyl)amino]acetate
SMILESCC(C)=C(C)C(C)OC(=O)CN(C)C(=O)C(F)(F)F
InChIInChI=1S/C12H18F3NO3/c1-7(2)8(3)9(4)19-10(17)6-16(5)11(18)12(13,14)15/h9H,6H2,1-5H3
InChIKeyBDGXMPADLIMZIA-UHFFFAOYSA-N
MW281.27 g/mol
LogP2.30
Rot. Bonds4

About 3,4-dimethylpent-3-en-2-yl 2-[methyl-(2,2,2-trifluoroacetyl)amino]acetate

3,4-dimethylpent-3-en-2-yl 2-[methyl-(2,2,2-trifluoroacetyl)amino]acetate (PubChem CID 20712415) has the molecular formula C12H18F3NO3 and a molecular weight of 281.27 g/mol. Its IUPAC name is 3,4-dimethylpent-3-en-2-yl 2-[methyl-(2,2,2-trifluoroacetyl)amino]acetate.

Molecular Properties

Compound Name3,4-dimethylpent-3-en-2-yl 2-[methyl-(2,2,2-trifluoroacetyl)amino]acetate
PubChem CID20712415
Molecular FormulaC12H18F3NO3
Molecular Weight281.27 g/mol
Exact Mass281.12
IUPAC Name3,4-dimethylpent-3-en-2-yl 2-[methyl-(2,2,2-trifluoroacetyl)amino]acetate
SMILESCC(C)=C(C)C(C)OC(=O)CN(C)C(=O)C(F)(F)F
InChIInChI=1S/C12H18F3NO3/c1-7(2)8(3)9(4)19-10(17)6-16(5)11(18)12(13,14)15/h9H,6H2,1-5H3
InChIKeyBDGXMPADLIMZIA-UHFFFAOYSA-N
XLogP2.30
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.27
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

hexan-2-yl 2-[methyl-(2,2,2-trifluoroacetyl)amino]acetate
CID 539674
2,3-dimethylbut-2-enyl 2-[methyl-(2,2,2-trifluoroacetyl)amino]acetate
CID 59940783
N-ethyl-2,2,2-trifluoro-N-methylacetamide
CID 57170952
2,2,2-trifluoro-N-methyl-N-[3-[methyl-(2,2,2-trifluoroacetyl)amino]propyl]acetamide
CID 58971605
2,2,2-trifluoro-N-methyl-N-[2-[methyl-[2-[methyl-(2,2,2-trifluoroacetyl)amino]ethyl]amino]ethyl]acetamide
CID 91721400
ethyl (E)-2-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]but-2-enoate
CID 143930726
N-(3-amino-4-methylpentyl)-2,2,2-trifluoro-N-methylacetamide
CID 81483985
propan-2-yl 2-[methyl(propanoyl)amino]acetate
CID 59695660
3,4-dimethylpent-3-en-2-yl prop-2-enoate
CID 175606841
tert-butyl N-[2-[2-[methyl-(2,2,2-trifluoroacetyl)amino]ethoxy]ethyl]-N-propan-2-ylcarbamate
CID 58007136
3-[methyl-(2,2,2-trifluoroacetyl)amino]butanoic acid
CID 110834695
N-(4,4-dimethylpentan-2-yl)-2,2,2-trifluoro-N-methylacetamide
CID 130757893

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethylpent-3-en-2-yl 2-[methyl-(2,2,2-trifluoroacetyl)amino]acetate?
The IUPAC name of 3,4-dimethylpent-3-en-2-yl 2-[methyl-(2,2,2-trifluoroacetyl)amino]acetate (CID 20712415) is 3,4-dimethylpent-3-en-2-yl 2-[methyl-(2,2,2-trifluoroacetyl)amino]acetate.
What is the SMILES notation for 3,4-dimethylpent-3-en-2-yl 2-[methyl-(2,2,2-trifluoroacetyl)amino]acetate?
The canonical SMILES for 3,4-dimethylpent-3-en-2-yl 2-[methyl-(2,2,2-trifluoroacetyl)amino]acetate is CC(C)=C(C)C(C)OC(=O)CN(C)C(=O)C(F)(F)F.
What is the InChIKey of 3,4-dimethylpent-3-en-2-yl 2-[methyl-(2,2,2-trifluoroacetyl)amino]acetate?
The InChIKey is BDGXMPADLIMZIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3NO3/c1-7(2)8(3)9(4)19-10(17)6-16(5)11(18)12(13,14)15/h9H,6H2,1-5H3.
What are the key properties of 3,4-dimethylpent-3-en-2-yl 2-[methyl-(2,2,2-trifluoroacetyl)amino]acetate?
3,4-dimethylpent-3-en-2-yl 2-[methyl-(2,2,2-trifluoroacetyl)amino]acetate has a molecular weight of 281.27 g/mol, XLogP of 2.30, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethylpent-3-en-2-yl 2-[methyl-(2,2,2-trifluoroacetyl)amino]acetate is sourced from PubChem (CID 20712415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).