ethane;(E)-2-methyl-6-[methyl(2,2,2-trifluoroethyl)amino]hex-4-en-3-one

C12H22F3NO — CID 162375550

IUPACethane;(E)-2-methyl-6-[methyl(2,2,2-trifluoroethyl)amino]hex-4-en-3-one
SMILESCC.CC(C)C(=O)/C=C/CN(C)CC(F)(F)F
InChIInChI=1S/C10H16F3NO.C2H6/c1-8(2)9(15)5-4-6-14(3)7-10(11,12)13;1-2/h4-5,8H,6-7H2,1-3H3;1-2H3/b5-4+;
InChIKeySSBKLRKUIUGFOY-FXRZFVDSSA-N
MW253.31 g/mol
LogP3.29
Rot. Bonds5

About ethane;(E)-2-methyl-6-[methyl(2,2,2-trifluoroethyl)amino]hex-4-en-3-one

ethane;(E)-2-methyl-6-[methyl(2,2,2-trifluoroethyl)amino]hex-4-en-3-one (PubChem CID 162375550) has the molecular formula C12H22F3NO and a molecular weight of 253.31 g/mol. Its IUPAC name is ethane;(E)-2-methyl-6-[methyl(2,2,2-trifluoroethyl)amino]hex-4-en-3-one.

Molecular Properties

Compound Nameethane;(E)-2-methyl-6-[methyl(2,2,2-trifluoroethyl)amino]hex-4-en-3-one
PubChem CID162375550
Molecular FormulaC12H22F3NO
Molecular Weight253.31 g/mol
Exact Mass253.17
IUPAC Nameethane;(E)-2-methyl-6-[methyl(2,2,2-trifluoroethyl)amino]hex-4-en-3-one
SMILESCC.CC(C)C(=O)/C=C/CN(C)CC(F)(F)F
InChIInChI=1S/C10H16F3NO.C2H6/c1-8(2)9(15)5-4-6-14(3)7-10(11,12)13;1-2/h4-5,8H,6-7H2,1-3H3;1-2H3/b5-4+;
InChIKeySSBKLRKUIUGFOY-FXRZFVDSSA-N
XLogP3.29
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.31
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 ethane;(E)-2-methyl-6-[methyl(2,2,2-trifluoroethyl)amino]hex-4-en-3-one?
The IUPAC name of ethane;(E)-2-methyl-6-[methyl(2,2,2-trifluoroethyl)amino]hex-4-en-3-one (CID 162375550) is ethane;(E)-2-methyl-6-[methyl(2,2,2-trifluoroethyl)amino]hex-4-en-3-one.
What is the SMILES notation for ethane;(E)-2-methyl-6-[methyl(2,2,2-trifluoroethyl)amino]hex-4-en-3-one?
The canonical SMILES for ethane;(E)-2-methyl-6-[methyl(2,2,2-trifluoroethyl)amino]hex-4-en-3-one is CC.CC(C)C(=O)/C=C/CN(C)CC(F)(F)F.
What is the InChIKey of ethane;(E)-2-methyl-6-[methyl(2,2,2-trifluoroethyl)amino]hex-4-en-3-one?
The InChIKey is SSBKLRKUIUGFOY-FXRZFVDSSA-N. The full InChI is InChI=1S/C10H16F3NO.C2H6/c1-8(2)9(15)5-4-6-14(3)7-10(11,12)13;1-2/h4-5,8H,6-7H2,1-3H3;1-2H3/b5-4+;.
What are the key properties of ethane;(E)-2-methyl-6-[methyl(2,2,2-trifluoroethyl)amino]hex-4-en-3-one?
ethane;(E)-2-methyl-6-[methyl(2,2,2-trifluoroethyl)amino]hex-4-en-3-one has a molecular weight of 253.31 g/mol, XLogP of 3.29, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(E)-2-methyl-6-[methyl(2,2,2-trifluoroethyl)amino]hex-4-en-3-one is sourced from PubChem (CID 162375550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).