(5E)-7-fluoro-5-methyl-2-(methylamino)-4-methylideneocta-5,7-dien-3-one

C11H16FNO — CID 162765642

IUPAC(5E)-7-fluoro-5-methyl-2-(methylamino)-4-methylideneocta-5,7-dien-3-one
SMILESC=C(F)/C=C(\C)C(=C)C(=O)C(C)NC
InChIInChI=1S/C11H16FNO/c1-7(6-8(2)12)9(3)11(14)10(4)13-5/h6,10,13H,2-3H2,1,4-5H3/b7-6+
InChIKeyOTYZPQWEPVNYFW-VOTSOKGWSA-N
MW197.25 g/mol
LogP2.15
Rot. Bonds5

About (5E)-7-fluoro-5-methyl-2-(methylamino)-4-methylideneocta-5,7-dien-3-one

(5E)-7-fluoro-5-methyl-2-(methylamino)-4-methylideneocta-5,7-dien-3-one (PubChem CID 162765642) has the molecular formula C11H16FNO and a molecular weight of 197.25 g/mol. Its IUPAC name is (5E)-7-fluoro-5-methyl-2-(methylamino)-4-methylideneocta-5,7-dien-3-one.

Molecular Properties

Compound Name(5E)-7-fluoro-5-methyl-2-(methylamino)-4-methylideneocta-5,7-dien-3-one
PubChem CID162765642
Molecular FormulaC11H16FNO
Molecular Weight197.25 g/mol
Exact Mass197.12
IUPAC Name(5E)-7-fluoro-5-methyl-2-(methylamino)-4-methylideneocta-5,7-dien-3-one
SMILESC=C(F)/C=C(\C)C(=C)C(=O)C(C)NC
InChIInChI=1S/C11H16FNO/c1-7(6-8(2)12)9(3)11(14)10(4)13-5/h6,10,13H,2-3H2,1,4-5H3/b7-6+
InChIKeyOTYZPQWEPVNYFW-VOTSOKGWSA-N
XLogP2.15
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.25
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5E)-7-fluoro-5-methyl-2-(methylamino)-4-methylideneocta-5,7-dien-3-one?
The IUPAC name of (5E)-7-fluoro-5-methyl-2-(methylamino)-4-methylideneocta-5,7-dien-3-one (CID 162765642) is (5E)-7-fluoro-5-methyl-2-(methylamino)-4-methylideneocta-5,7-dien-3-one.
What is the SMILES notation for (5E)-7-fluoro-5-methyl-2-(methylamino)-4-methylideneocta-5,7-dien-3-one?
The canonical SMILES for (5E)-7-fluoro-5-methyl-2-(methylamino)-4-methylideneocta-5,7-dien-3-one is C=C(F)/C=C(\C)C(=C)C(=O)C(C)NC.
What is the InChIKey of (5E)-7-fluoro-5-methyl-2-(methylamino)-4-methylideneocta-5,7-dien-3-one?
The InChIKey is OTYZPQWEPVNYFW-VOTSOKGWSA-N. The full InChI is InChI=1S/C11H16FNO/c1-7(6-8(2)12)9(3)11(14)10(4)13-5/h6,10,13H,2-3H2,1,4-5H3/b7-6+.
What are the key properties of (5E)-7-fluoro-5-methyl-2-(methylamino)-4-methylideneocta-5,7-dien-3-one?
(5E)-7-fluoro-5-methyl-2-(methylamino)-4-methylideneocta-5,7-dien-3-one has a molecular weight of 197.25 g/mol, XLogP of 2.15, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-7-fluoro-5-methyl-2-(methylamino)-4-methylideneocta-5,7-dien-3-one is sourced from PubChem (CID 162765642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).