7-[1-fluoroethyl(methyl)amino]hept-1-en-3-one

C10H18FNO — CID 118592662

IUPAC7-[1-fluoroethyl(methyl)amino]hept-1-en-3-one
SMILESC=CC(=O)CCCCN(C)C(C)F
InChIInChI=1S/C10H18FNO/c1-4-10(13)7-5-6-8-12(3)9(2)11/h4,9H,1,5-8H2,2-3H3
InChIKeySGXUXGHGWBPULY-UHFFFAOYSA-N
MW187.26 g/mol
LogP2.16
Rot. Bonds7

About 7-[1-fluoroethyl(methyl)amino]hept-1-en-3-one

7-[1-fluoroethyl(methyl)amino]hept-1-en-3-one (PubChem CID 118592662) has the molecular formula C10H18FNO and a molecular weight of 187.26 g/mol. Its IUPAC name is 7-[1-fluoroethyl(methyl)amino]hept-1-en-3-one.

Molecular Properties

Compound Name7-[1-fluoroethyl(methyl)amino]hept-1-en-3-one
PubChem CID118592662
Molecular FormulaC10H18FNO
Molecular Weight187.26 g/mol
Exact Mass187.14
IUPAC Name7-[1-fluoroethyl(methyl)amino]hept-1-en-3-one
SMILESC=CC(=O)CCCCN(C)C(C)F
InChIInChI=1S/C10H18FNO/c1-4-10(13)7-5-6-8-12(3)9(2)11/h4,9H,1,5-8H2,2-3H3
InChIKeySGXUXGHGWBPULY-UHFFFAOYSA-N
XLogP2.16
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.26
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[1-fluoroethyl(methyl)amino]hept-1-en-3-one?
The IUPAC name of 7-[1-fluoroethyl(methyl)amino]hept-1-en-3-one (CID 118592662) is 7-[1-fluoroethyl(methyl)amino]hept-1-en-3-one.
What is the SMILES notation for 7-[1-fluoroethyl(methyl)amino]hept-1-en-3-one?
The canonical SMILES for 7-[1-fluoroethyl(methyl)amino]hept-1-en-3-one is C=CC(=O)CCCCN(C)C(C)F.
What is the InChIKey of 7-[1-fluoroethyl(methyl)amino]hept-1-en-3-one?
The InChIKey is SGXUXGHGWBPULY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18FNO/c1-4-10(13)7-5-6-8-12(3)9(2)11/h4,9H,1,5-8H2,2-3H3.
What are the key properties of 7-[1-fluoroethyl(methyl)amino]hept-1-en-3-one?
7-[1-fluoroethyl(methyl)amino]hept-1-en-3-one has a molecular weight of 187.26 g/mol, XLogP of 2.16, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[1-fluoroethyl(methyl)amino]hept-1-en-3-one is sourced from PubChem (CID 118592662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).