(5E)-7-(dimethylamino)-5-fluorohepta-1,5-dien-4-one

C9H14FNO — CID 146478432

IUPAC(5E)-7-(dimethylamino)-5-fluorohepta-1,5-dien-4-one
SMILESC=CCC(=O)/C(F)=C\CN(C)C
InChIInChI=1S/C9H14FNO/c1-4-5-9(12)8(10)6-7-11(2)3/h4,6H,1,5,7H2,2-3H3/b8-6+
InChIKeyCBPAMJDBMRFCJT-SOFGYWHQSA-N
MW171.21 g/mol
LogP1.55
Rot. Bonds5

About (5E)-7-(dimethylamino)-5-fluorohepta-1,5-dien-4-one

(5E)-7-(dimethylamino)-5-fluorohepta-1,5-dien-4-one (PubChem CID 146478432) has the molecular formula C9H14FNO and a molecular weight of 171.21 g/mol. Its IUPAC name is (5E)-7-(dimethylamino)-5-fluorohepta-1,5-dien-4-one.

Molecular Properties

Compound Name(5E)-7-(dimethylamino)-5-fluorohepta-1,5-dien-4-one
PubChem CID146478432
Molecular FormulaC9H14FNO
Molecular Weight171.21 g/mol
Exact Mass171.11
IUPAC Name(5E)-7-(dimethylamino)-5-fluorohepta-1,5-dien-4-one
SMILESC=CCC(=O)/C(F)=C\CN(C)C
InChIInChI=1S/C9H14FNO/c1-4-5-9(12)8(10)6-7-11(2)3/h4,6H,1,5,7H2,2-3H3/b8-6+
InChIKeyCBPAMJDBMRFCJT-SOFGYWHQSA-N
XLogP1.55
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.21
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5E)-7-(dimethylamino)-5-fluorohepta-1,5-dien-4-one?
The IUPAC name of (5E)-7-(dimethylamino)-5-fluorohepta-1,5-dien-4-one (CID 146478432) is (5E)-7-(dimethylamino)-5-fluorohepta-1,5-dien-4-one.
What is the SMILES notation for (5E)-7-(dimethylamino)-5-fluorohepta-1,5-dien-4-one?
The canonical SMILES for (5E)-7-(dimethylamino)-5-fluorohepta-1,5-dien-4-one is C=CCC(=O)/C(F)=C\CN(C)C.
What is the InChIKey of (5E)-7-(dimethylamino)-5-fluorohepta-1,5-dien-4-one?
The InChIKey is CBPAMJDBMRFCJT-SOFGYWHQSA-N. The full InChI is InChI=1S/C9H14FNO/c1-4-5-9(12)8(10)6-7-11(2)3/h4,6H,1,5,7H2,2-3H3/b8-6+.
What are the key properties of (5E)-7-(dimethylamino)-5-fluorohepta-1,5-dien-4-one?
(5E)-7-(dimethylamino)-5-fluorohepta-1,5-dien-4-one has a molecular weight of 171.21 g/mol, XLogP of 1.55, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-7-(dimethylamino)-5-fluorohepta-1,5-dien-4-one is sourced from PubChem (CID 146478432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).