(E)-1-(dimethylamino)-4-[3-(trifluoromethyl)phenoxy]pent-1-en-3-one

C14H16F3NO2 — CID 6080299

IUPAC(E)-1-(dimethylamino)-4-[3-(trifluoromethyl)phenoxy]pent-1-en-3-one
SMILESCC(Oc1cccc(C(F)(F)F)c1)C(=O)/C=C/N(C)C
InChIInChI=1S/C14H16F3NO2/c1-10(13(19)7-8-18(2)3)20-12-6-4-5-11(9-12)14(15,16)17/h4-10H,1-3H3/b8-7+
InChIKeyWHSWXENYXJYIPH-BQYQJAHWSA-N
MW287.28 g/mol
LogP3.12
Rot. Bonds5

About (E)-1-(dimethylamino)-4-[3-(trifluoromethyl)phenoxy]pent-1-en-3-one

(E)-1-(dimethylamino)-4-[3-(trifluoromethyl)phenoxy]pent-1-en-3-one (PubChem CID 6080299) has the molecular formula C14H16F3NO2 and a molecular weight of 287.28 g/mol. Its IUPAC name is (E)-1-(dimethylamino)-4-[3-(trifluoromethyl)phenoxy]pent-1-en-3-one.

Molecular Properties

Compound Name(E)-1-(dimethylamino)-4-[3-(trifluoromethyl)phenoxy]pent-1-en-3-one
PubChem CID6080299
Molecular FormulaC14H16F3NO2
Molecular Weight287.28 g/mol
Exact Mass287.11
IUPAC Name(E)-1-(dimethylamino)-4-[3-(trifluoromethyl)phenoxy]pent-1-en-3-one
SMILESCC(Oc1cccc(C(F)(F)F)c1)C(=O)/C=C/N(C)C
InChIInChI=1S/C14H16F3NO2/c1-10(13(19)7-8-18(2)3)20-12-6-4-5-11(9-12)14(15,16)17/h4-10H,1-3H3/b8-7+
InChIKeyWHSWXENYXJYIPH-BQYQJAHWSA-N
XLogP3.12
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.28
LogP ≤ 53.12
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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Frequently Asked Questions

What is the IUPAC name of (E)-1-(dimethylamino)-4-[3-(trifluoromethyl)phenoxy]pent-1-en-3-one?
The IUPAC name of (E)-1-(dimethylamino)-4-[3-(trifluoromethyl)phenoxy]pent-1-en-3-one (CID 6080299) is (E)-1-(dimethylamino)-4-[3-(trifluoromethyl)phenoxy]pent-1-en-3-one.
What is the SMILES notation for (E)-1-(dimethylamino)-4-[3-(trifluoromethyl)phenoxy]pent-1-en-3-one?
The canonical SMILES for (E)-1-(dimethylamino)-4-[3-(trifluoromethyl)phenoxy]pent-1-en-3-one is CC(Oc1cccc(C(F)(F)F)c1)C(=O)/C=C/N(C)C.
What is the InChIKey of (E)-1-(dimethylamino)-4-[3-(trifluoromethyl)phenoxy]pent-1-en-3-one?
The InChIKey is WHSWXENYXJYIPH-BQYQJAHWSA-N. The full InChI is InChI=1S/C14H16F3NO2/c1-10(13(19)7-8-18(2)3)20-12-6-4-5-11(9-12)14(15,16)17/h4-10H,1-3H3/b8-7+.
What are the key properties of (E)-1-(dimethylamino)-4-[3-(trifluoromethyl)phenoxy]pent-1-en-3-one?
(E)-1-(dimethylamino)-4-[3-(trifluoromethyl)phenoxy]pent-1-en-3-one has a molecular weight of 287.28 g/mol, XLogP of 3.12, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(dimethylamino)-4-[3-(trifluoromethyl)phenoxy]pent-1-en-3-one is sourced from PubChem (CID 6080299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).