2,2,2-trifluoroethyl 2-[butyl-[(Z,2E)-2-ethylidene-3-methylhex-3-enyl]amino]-2-oxoacetate

C17H26F3NO3 — CID 169111012

IUPAC2,2,2-trifluoroethyl 2-[butyl-[(Z,2E)-2-ethylidene-3-methylhex-3-enyl]amino]-2-oxoacetate
SMILESC/C=C(CN(CCCC)C(=O)C(=O)OCC(F)(F)F)\C(C)=C/CC
InChIInChI=1S/C17H26F3NO3/c1-5-8-10-21(11-14(7-3)13(4)9-6-2)15(22)16(23)24-12-17(18,19)20/h7,9H,5-6,8,10-12H2,1-4H3/b13-9-,14-7-
InChIKeyVHJWQXUBZGZTAB-RJXAORMISA-N
MW349.39 g/mol
LogP4.02
Rot. Bonds8

About 2,2,2-trifluoroethyl 2-[butyl-[(Z,2E)-2-ethylidene-3-methylhex-3-enyl]amino]-2-oxoacetate

2,2,2-trifluoroethyl 2-[butyl-[(Z,2E)-2-ethylidene-3-methylhex-3-enyl]amino]-2-oxoacetate (PubChem CID 169111012) has the molecular formula C17H26F3NO3 and a molecular weight of 349.39 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 2-[butyl-[(Z,2E)-2-ethylidene-3-methylhex-3-enyl]amino]-2-oxoacetate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 2-[butyl-[(Z,2E)-2-ethylidene-3-methylhex-3-enyl]amino]-2-oxoacetate
PubChem CID169111012
Molecular FormulaC17H26F3NO3
Molecular Weight349.39 g/mol
Exact Mass349.19
IUPAC Name2,2,2-trifluoroethyl 2-[butyl-[(Z,2E)-2-ethylidene-3-methylhex-3-enyl]amino]-2-oxoacetate
SMILESC/C=C(CN(CCCC)C(=O)C(=O)OCC(F)(F)F)\C(C)=C/CC
InChIInChI=1S/C17H26F3NO3/c1-5-8-10-21(11-14(7-3)13(4)9-6-2)15(22)16(23)24-12-17(18,19)20/h7,9H,5-6,8,10-12H2,1-4H3/b13-9-,14-7-
InChIKeyVHJWQXUBZGZTAB-RJXAORMISA-N
XLogP4.02
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,2,2-Trifluoroethyl 2-[cyclohexa-1,5-dien-1-ylmethyl(2-methylpropyl)amino]-2-oxoacetate
CID 169111918
[2-[Bis(2-methylpropyl)amino]-2-oxoethyl] 2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetate
CID 55315841
2-propoxy-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 113339667
ethyl 2-oxo-2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]acetate
CID 114490493
methyl 2-oxo-2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]acetate
CID 114490496
2-ethoxy-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 115772131
N-[(2R)-2-methylbutyl]-N-[(6-methylcyclohexa-1,5-dien-1-yl)methyl]-2-(2,2,2-trifluoroethoxy)acetamide
CID 169111537
ethyl 2-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)-2-oxoacetate
CID 106316272
ethyl 2-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)-2-oxoacetate
CID 114412285

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl 2-[butyl-[(Z,2E)-2-ethylidene-3-methylhex-3-enyl]amino]-2-oxoacetate?
The IUPAC name of 2,2,2-trifluoroethyl 2-[butyl-[(Z,2E)-2-ethylidene-3-methylhex-3-enyl]amino]-2-oxoacetate (CID 169111012) is 2,2,2-trifluoroethyl 2-[butyl-[(Z,2E)-2-ethylidene-3-methylhex-3-enyl]amino]-2-oxoacetate.
What is the SMILES notation for 2,2,2-trifluoroethyl 2-[butyl-[(Z,2E)-2-ethylidene-3-methylhex-3-enyl]amino]-2-oxoacetate?
The canonical SMILES for 2,2,2-trifluoroethyl 2-[butyl-[(Z,2E)-2-ethylidene-3-methylhex-3-enyl]amino]-2-oxoacetate is C/C=C(CN(CCCC)C(=O)C(=O)OCC(F)(F)F)\C(C)=C/CC.
What is the InChIKey of 2,2,2-trifluoroethyl 2-[butyl-[(Z,2E)-2-ethylidene-3-methylhex-3-enyl]amino]-2-oxoacetate?
The InChIKey is VHJWQXUBZGZTAB-RJXAORMISA-N. The full InChI is InChI=1S/C17H26F3NO3/c1-5-8-10-21(11-14(7-3)13(4)9-6-2)15(22)16(23)24-12-17(18,19)20/h7,9H,5-6,8,10-12H2,1-4H3/b13-9-,14-7-.
What are the key properties of 2,2,2-trifluoroethyl 2-[butyl-[(Z,2E)-2-ethylidene-3-methylhex-3-enyl]amino]-2-oxoacetate?
2,2,2-trifluoroethyl 2-[butyl-[(Z,2E)-2-ethylidene-3-methylhex-3-enyl]amino]-2-oxoacetate has a molecular weight of 349.39 g/mol, XLogP of 4.02, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl 2-[butyl-[(Z,2E)-2-ethylidene-3-methylhex-3-enyl]amino]-2-oxoacetate is sourced from PubChem (CID 169111012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).