(E)-7-[ethyl-[(E)-5-methyl-4-oxohex-2-enyl]amino]-1,1,1-trifluoro-5-methylhept-2-en-4-one

C17H26F3NO2 — CID 154980138

IUPAC(E)-7-[ethyl-[(E)-5-methyl-4-oxohex-2-enyl]amino]-1,1,1-trifluoro-5-methylhept-2-en-4-one
SMILESCCN(C/C=C/C(=O)C(C)C)CCC(C)C(=O)/C=C/C(F)(F)F
InChIInChI=1S/C17H26F3NO2/c1-5-21(11-6-7-15(22)13(2)3)12-9-14(4)16(23)8-10-17(18,19)20/h6-8,10,13-14H,5,9,11-12H2,1-4H3/b7-6+,10-8+
InChIKeyRWJSKUVSHIMSSG-LQPGMRSMSA-N
MW333.39 g/mol
LogP3.80
Rot. Bonds10

About (E)-7-[ethyl-[(E)-5-methyl-4-oxohex-2-enyl]amino]-1,1,1-trifluoro-5-methylhept-2-en-4-one

(E)-7-[ethyl-[(E)-5-methyl-4-oxohex-2-enyl]amino]-1,1,1-trifluoro-5-methylhept-2-en-4-one (PubChem CID 154980138) has the molecular formula C17H26F3NO2 and a molecular weight of 333.39 g/mol. Its IUPAC name is (E)-7-[ethyl-[(E)-5-methyl-4-oxohex-2-enyl]amino]-1,1,1-trifluoro-5-methylhept-2-en-4-one.

Molecular Properties

Compound Name(E)-7-[ethyl-[(E)-5-methyl-4-oxohex-2-enyl]amino]-1,1,1-trifluoro-5-methylhept-2-en-4-one
PubChem CID154980138
Molecular FormulaC17H26F3NO2
Molecular Weight333.39 g/mol
Exact Mass333.19
IUPAC Name(E)-7-[ethyl-[(E)-5-methyl-4-oxohex-2-enyl]amino]-1,1,1-trifluoro-5-methylhept-2-en-4-one
SMILESCCN(C/C=C/C(=O)C(C)C)CCC(C)C(=O)/C=C/C(F)(F)F
InChIInChI=1S/C17H26F3NO2/c1-5-21(11-6-7-15(22)13(2)3)12-9-14(4)16(23)8-10-17(18,19)20/h6-8,10,13-14H,5,9,11-12H2,1-4H3/b7-6+,10-8+
InChIKeyRWJSKUVSHIMSSG-LQPGMRSMSA-N
XLogP3.80
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-7-[ethyl-[(E)-5-methyl-4-oxohex-2-enyl]amino]-1,1,1-trifluoro-5-methylhept-2-en-4-one?
The IUPAC name of (E)-7-[ethyl-[(E)-5-methyl-4-oxohex-2-enyl]amino]-1,1,1-trifluoro-5-methylhept-2-en-4-one (CID 154980138) is (E)-7-[ethyl-[(E)-5-methyl-4-oxohex-2-enyl]amino]-1,1,1-trifluoro-5-methylhept-2-en-4-one.
What is the SMILES notation for (E)-7-[ethyl-[(E)-5-methyl-4-oxohex-2-enyl]amino]-1,1,1-trifluoro-5-methylhept-2-en-4-one?
The canonical SMILES for (E)-7-[ethyl-[(E)-5-methyl-4-oxohex-2-enyl]amino]-1,1,1-trifluoro-5-methylhept-2-en-4-one is CCN(C/C=C/C(=O)C(C)C)CCC(C)C(=O)/C=C/C(F)(F)F.
What is the InChIKey of (E)-7-[ethyl-[(E)-5-methyl-4-oxohex-2-enyl]amino]-1,1,1-trifluoro-5-methylhept-2-en-4-one?
The InChIKey is RWJSKUVSHIMSSG-LQPGMRSMSA-N. The full InChI is InChI=1S/C17H26F3NO2/c1-5-21(11-6-7-15(22)13(2)3)12-9-14(4)16(23)8-10-17(18,19)20/h6-8,10,13-14H,5,9,11-12H2,1-4H3/b7-6+,10-8+.
What are the key properties of (E)-7-[ethyl-[(E)-5-methyl-4-oxohex-2-enyl]amino]-1,1,1-trifluoro-5-methylhept-2-en-4-one?
(E)-7-[ethyl-[(E)-5-methyl-4-oxohex-2-enyl]amino]-1,1,1-trifluoro-5-methylhept-2-en-4-one has a molecular weight of 333.39 g/mol, XLogP of 3.80, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-7-[ethyl-[(E)-5-methyl-4-oxohex-2-enyl]amino]-1,1,1-trifluoro-5-methylhept-2-en-4-one is sourced from PubChem (CID 154980138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).