(E)-6-[2-fluoroethyl(methyl)amino]-2-methylhex-4-en-3-one

C10H18FNO — CID 135175990

IUPAC(E)-6-[2-fluoroethyl(methyl)amino]-2-methylhex-4-en-3-one
SMILESCC(C)C(=O)/C=C/CN(C)CCF
InChIInChI=1S/C10H18FNO/c1-9(2)10(13)5-4-7-12(3)8-6-11/h4-5,9H,6-8H2,1-3H3/b5-4+
InChIKeyLBRYSCZUDBAMLD-SNAWJCMRSA-N
MW187.26 g/mol
LogP1.67
Rot. Bonds6

About (E)-6-[2-fluoroethyl(methyl)amino]-2-methylhex-4-en-3-one

(E)-6-[2-fluoroethyl(methyl)amino]-2-methylhex-4-en-3-one (PubChem CID 135175990) has the molecular formula C10H18FNO and a molecular weight of 187.26 g/mol. Its IUPAC name is (E)-6-[2-fluoroethyl(methyl)amino]-2-methylhex-4-en-3-one.

Molecular Properties

Compound Name(E)-6-[2-fluoroethyl(methyl)amino]-2-methylhex-4-en-3-one
PubChem CID135175990
Molecular FormulaC10H18FNO
Molecular Weight187.26 g/mol
Exact Mass187.14
IUPAC Name(E)-6-[2-fluoroethyl(methyl)amino]-2-methylhex-4-en-3-one
SMILESCC(C)C(=O)/C=C/CN(C)CCF
InChIInChI=1S/C10H18FNO/c1-9(2)10(13)5-4-7-12(3)8-6-11/h4-5,9H,6-8H2,1-3H3/b5-4+
InChIKeyLBRYSCZUDBAMLD-SNAWJCMRSA-N
XLogP1.67
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.26
LogP ≤ 51.67
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 (E)-6-[2-fluoroethyl(methyl)amino]-2-methylhex-4-en-3-one?
The IUPAC name of (E)-6-[2-fluoroethyl(methyl)amino]-2-methylhex-4-en-3-one (CID 135175990) is (E)-6-[2-fluoroethyl(methyl)amino]-2-methylhex-4-en-3-one.
What is the SMILES notation for (E)-6-[2-fluoroethyl(methyl)amino]-2-methylhex-4-en-3-one?
The canonical SMILES for (E)-6-[2-fluoroethyl(methyl)amino]-2-methylhex-4-en-3-one is CC(C)C(=O)/C=C/CN(C)CCF.
What is the InChIKey of (E)-6-[2-fluoroethyl(methyl)amino]-2-methylhex-4-en-3-one?
The InChIKey is LBRYSCZUDBAMLD-SNAWJCMRSA-N. The full InChI is InChI=1S/C10H18FNO/c1-9(2)10(13)5-4-7-12(3)8-6-11/h4-5,9H,6-8H2,1-3H3/b5-4+.
What are the key properties of (E)-6-[2-fluoroethyl(methyl)amino]-2-methylhex-4-en-3-one?
(E)-6-[2-fluoroethyl(methyl)amino]-2-methylhex-4-en-3-one has a molecular weight of 187.26 g/mol, XLogP of 1.67, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-6-[2-fluoroethyl(methyl)amino]-2-methylhex-4-en-3-one is sourced from PubChem (CID 135175990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).