(E)-1-(4-ethylphenyl)-3-[(4-fluorophenyl)methylamino]prop-2-en-1-one

C18H18FNO — CID 2189101

IUPAC(E)-1-(4-ethylphenyl)-3-[(4-fluorophenyl)methylamino]prop-2-en-1-one
SMILESCCc1ccc(C(=O)/C=C/NCc2ccc(F)cc2)cc1
InChIInChI=1S/C18H18FNO/c1-2-14-3-7-16(8-4-14)18(21)11-12-20-13-15-5-9-17(19)10-6-15/h3-12,20H,2,13H2,1H3/b12-11+
InChIKeyVTXDBHIZYHBZQQ-VAWYXSNFSA-N
MW283.35 g/mol
LogP3.87
Rot. Bonds6

About (E)-1-(4-ethylphenyl)-3-[(4-fluorophenyl)methylamino]prop-2-en-1-one

(E)-1-(4-ethylphenyl)-3-[(4-fluorophenyl)methylamino]prop-2-en-1-one (PubChem CID 2189101) has the molecular formula C18H18FNO and a molecular weight of 283.35 g/mol. Its IUPAC name is (E)-1-(4-ethylphenyl)-3-[(4-fluorophenyl)methylamino]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-ethylphenyl)-3-[(4-fluorophenyl)methylamino]prop-2-en-1-one
PubChem CID2189101
Molecular FormulaC18H18FNO
Molecular Weight283.35 g/mol
Exact Mass283.14
IUPAC Name(E)-1-(4-ethylphenyl)-3-[(4-fluorophenyl)methylamino]prop-2-en-1-one
SMILESCCc1ccc(C(=O)/C=C/NCc2ccc(F)cc2)cc1
InChIInChI=1S/C18H18FNO/c1-2-14-3-7-16(8-4-14)18(21)11-12-20-13-15-5-9-17(19)10-6-15/h3-12,20H,2,13H2,1H3/b12-11+
InChIKeyVTXDBHIZYHBZQQ-VAWYXSNFSA-N
XLogP3.87
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-(4-ethylphenyl)-3-[(4-fluorophenyl)methylamino]prop-2-en-1-one?
The IUPAC name of (E)-1-(4-ethylphenyl)-3-[(4-fluorophenyl)methylamino]prop-2-en-1-one (CID 2189101) is (E)-1-(4-ethylphenyl)-3-[(4-fluorophenyl)methylamino]prop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-ethylphenyl)-3-[(4-fluorophenyl)methylamino]prop-2-en-1-one?
The canonical SMILES for (E)-1-(4-ethylphenyl)-3-[(4-fluorophenyl)methylamino]prop-2-en-1-one is CCc1ccc(C(=O)/C=C/NCc2ccc(F)cc2)cc1.
What is the InChIKey of (E)-1-(4-ethylphenyl)-3-[(4-fluorophenyl)methylamino]prop-2-en-1-one?
The InChIKey is VTXDBHIZYHBZQQ-VAWYXSNFSA-N. The full InChI is InChI=1S/C18H18FNO/c1-2-14-3-7-16(8-4-14)18(21)11-12-20-13-15-5-9-17(19)10-6-15/h3-12,20H,2,13H2,1H3/b12-11+.
What are the key properties of (E)-1-(4-ethylphenyl)-3-[(4-fluorophenyl)methylamino]prop-2-en-1-one?
(E)-1-(4-ethylphenyl)-3-[(4-fluorophenyl)methylamino]prop-2-en-1-one has a molecular weight of 283.35 g/mol, XLogP of 3.87, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-ethylphenyl)-3-[(4-fluorophenyl)methylamino]prop-2-en-1-one is sourced from PubChem (CID 2189101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).