(E,4R)-1-(dimethylamino)-4-(4-fluorophenoxy)pent-1-en-3-one

C13H16FNO2 — CID 1486346

IUPAC(E,4R)-1-(dimethylamino)-4-(4-fluorophenoxy)pent-1-en-3-one
SMILESC[C@@H](Oc1ccc(F)cc1)C(=O)/C=C/N(C)C
InChIInChI=1S/C13H16FNO2/c1-10(13(16)8-9-15(2)3)17-12-6-4-11(14)5-7-12/h4-10H,1-3H3/b9-8+/t10-/m1/s1
InChIKeySIJZGDNPBRHVBR-AAXQSMANSA-N
MW237.27 g/mol
LogP2.24
Rot. Bonds5

About (E,4R)-1-(dimethylamino)-4-(4-fluorophenoxy)pent-1-en-3-one

(E,4R)-1-(dimethylamino)-4-(4-fluorophenoxy)pent-1-en-3-one (PubChem CID 1486346) has the molecular formula C13H16FNO2 and a molecular weight of 237.27 g/mol. Its IUPAC name is (E,4R)-1-(dimethylamino)-4-(4-fluorophenoxy)pent-1-en-3-one.

Molecular Properties

Compound Name(E,4R)-1-(dimethylamino)-4-(4-fluorophenoxy)pent-1-en-3-one
PubChem CID1486346
Molecular FormulaC13H16FNO2
Molecular Weight237.27 g/mol
Exact Mass237.12
IUPAC Name(E,4R)-1-(dimethylamino)-4-(4-fluorophenoxy)pent-1-en-3-one
SMILESC[C@@H](Oc1ccc(F)cc1)C(=O)/C=C/N(C)C
InChIInChI=1S/C13H16FNO2/c1-10(13(16)8-9-15(2)3)17-12-6-4-11(14)5-7-12/h4-10H,1-3H3/b9-8+/t10-/m1/s1
InChIKeySIJZGDNPBRHVBR-AAXQSMANSA-N
XLogP2.24
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.27
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 139219579
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CID 2178411
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CID 3745804
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CID 6080299
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CID 3613764
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CID 3816442
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Frequently Asked Questions

What is the IUPAC name of (E,4R)-1-(dimethylamino)-4-(4-fluorophenoxy)pent-1-en-3-one?
The IUPAC name of (E,4R)-1-(dimethylamino)-4-(4-fluorophenoxy)pent-1-en-3-one (CID 1486346) is (E,4R)-1-(dimethylamino)-4-(4-fluorophenoxy)pent-1-en-3-one.
What is the SMILES notation for (E,4R)-1-(dimethylamino)-4-(4-fluorophenoxy)pent-1-en-3-one?
The canonical SMILES for (E,4R)-1-(dimethylamino)-4-(4-fluorophenoxy)pent-1-en-3-one is C[C@@H](Oc1ccc(F)cc1)C(=O)/C=C/N(C)C.
What is the InChIKey of (E,4R)-1-(dimethylamino)-4-(4-fluorophenoxy)pent-1-en-3-one?
The InChIKey is SIJZGDNPBRHVBR-AAXQSMANSA-N. The full InChI is InChI=1S/C13H16FNO2/c1-10(13(16)8-9-15(2)3)17-12-6-4-11(14)5-7-12/h4-10H,1-3H3/b9-8+/t10-/m1/s1.
What are the key properties of (E,4R)-1-(dimethylamino)-4-(4-fluorophenoxy)pent-1-en-3-one?
(E,4R)-1-(dimethylamino)-4-(4-fluorophenoxy)pent-1-en-3-one has a molecular weight of 237.27 g/mol, XLogP of 2.24, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4R)-1-(dimethylamino)-4-(4-fluorophenoxy)pent-1-en-3-one is sourced from PubChem (CID 1486346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).