(E,4S)-1-(dimethylamino)-4-(2-fluorophenoxy)pent-1-en-3-one

C13H16FNO2 — CID 1487378

IUPAC(E,4S)-1-(dimethylamino)-4-(2-fluorophenoxy)pent-1-en-3-one
SMILESC[C@H](Oc1ccccc1F)C(=O)/C=C/N(C)C
InChIInChI=1S/C13H16FNO2/c1-10(12(16)8-9-15(2)3)17-13-7-5-4-6-11(13)14/h4-10H,1-3H3/b9-8+/t10-/m0/s1
InChIKeyHYCKICMHCPYMRZ-DDXVTDLHSA-N
MW237.27 g/mol
LogP2.24
Rot. Bonds5

About (E,4S)-1-(dimethylamino)-4-(2-fluorophenoxy)pent-1-en-3-one

(E,4S)-1-(dimethylamino)-4-(2-fluorophenoxy)pent-1-en-3-one (PubChem CID 1487378) has the molecular formula C13H16FNO2 and a molecular weight of 237.27 g/mol. Its IUPAC name is (E,4S)-1-(dimethylamino)-4-(2-fluorophenoxy)pent-1-en-3-one.

Molecular Properties

Compound Name(E,4S)-1-(dimethylamino)-4-(2-fluorophenoxy)pent-1-en-3-one
PubChem CID1487378
Molecular FormulaC13H16FNO2
Molecular Weight237.27 g/mol
Exact Mass237.12
IUPAC Name(E,4S)-1-(dimethylamino)-4-(2-fluorophenoxy)pent-1-en-3-one
SMILESC[C@H](Oc1ccccc1F)C(=O)/C=C/N(C)C
InChIInChI=1S/C13H16FNO2/c1-10(12(16)8-9-15(2)3)17-13-7-5-4-6-11(13)14/h4-10H,1-3H3/b9-8+/t10-/m0/s1
InChIKeyHYCKICMHCPYMRZ-DDXVTDLHSA-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

4-(4-Chlorophenoxy)-1-(dimethylamino)-1-penten-3-one
CID 5904585
4-(2-Chlorophenoxy)-1-(dimethylamino)-1-penten-3-one
CID 5912359
1-(Dimethylamino)-4-(2-fluorophenoxy)-1-penten-3-one
CID 5921278
1-(Dimethylamino)-4-(4-fluorophenoxy)-1-penten-3-one
CID 11958826
1-(Dimethylamino)-4-(3-fluorophenoxy)-1-penten-3-one
CID 5708052
4-(2,4-Difluorophenoxy)-1-(dimethylamino)-1-penten-3-one
CID 5708056
methyl (Z)-3-(dimethylamino)-2-(4-methoxyphenoxy)prop-2-enoate
CID 139219579
N,N-diethyl-2-(2-fluorophenoxy)acetamide
CID 2178411
N,N-diethyl-2-(4-fluorophenoxy)acetamide
CID 3745804
1-(Dimethylamino)-4-[3-(trifluoromethyl)phenoxy]pent-1-en-3-one
CID 6080299
3-(4-Fluorophenoxy)-2-butanone
CID 3613764
1-(Dimethylamino)-4-(4-fluorophenoxy)pent-1-en-3-one
CID 3816442

Frequently Asked Questions

What is the IUPAC name of (E,4S)-1-(dimethylamino)-4-(2-fluorophenoxy)pent-1-en-3-one?
The IUPAC name of (E,4S)-1-(dimethylamino)-4-(2-fluorophenoxy)pent-1-en-3-one (CID 1487378) is (E,4S)-1-(dimethylamino)-4-(2-fluorophenoxy)pent-1-en-3-one.
What is the SMILES notation for (E,4S)-1-(dimethylamino)-4-(2-fluorophenoxy)pent-1-en-3-one?
The canonical SMILES for (E,4S)-1-(dimethylamino)-4-(2-fluorophenoxy)pent-1-en-3-one is C[C@H](Oc1ccccc1F)C(=O)/C=C/N(C)C.
What is the InChIKey of (E,4S)-1-(dimethylamino)-4-(2-fluorophenoxy)pent-1-en-3-one?
The InChIKey is HYCKICMHCPYMRZ-DDXVTDLHSA-N. The full InChI is InChI=1S/C13H16FNO2/c1-10(12(16)8-9-15(2)3)17-13-7-5-4-6-11(13)14/h4-10H,1-3H3/b9-8+/t10-/m0/s1.
What are the key properties of (E,4S)-1-(dimethylamino)-4-(2-fluorophenoxy)pent-1-en-3-one?
(E,4S)-1-(dimethylamino)-4-(2-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,4S)-1-(dimethylamino)-4-(2-fluorophenoxy)pent-1-en-3-one is sourced from PubChem (CID 1487378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).