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

C17H16FNO — CID 2171695

IUPAC(E)-3-[(4-fluorophenyl)methylamino]-1-(4-methylphenyl)prop-2-en-1-one
SMILESCc1ccc(C(=O)/C=C/NCc2ccc(F)cc2)cc1
InChIInChI=1S/C17H16FNO/c1-13-2-6-15(7-3-13)17(20)10-11-19-12-14-4-8-16(18)9-5-14/h2-11,19H,12H2,1H3/b11-10+
InChIKeyRWOOHXXXXHAFFI-ZHACJKMWSA-N
MW269.32 g/mol
LogP3.62
Rot. Bonds5

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

(E)-3-[(4-fluorophenyl)methylamino]-1-(4-methylphenyl)prop-2-en-1-one (PubChem CID 2171695) has the molecular formula C17H16FNO and a molecular weight of 269.32 g/mol. Its IUPAC name is (E)-3-[(4-fluorophenyl)methylamino]-1-(4-methylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[(4-fluorophenyl)methylamino]-1-(4-methylphenyl)prop-2-en-1-one
PubChem CID2171695
Molecular FormulaC17H16FNO
Molecular Weight269.32 g/mol
Exact Mass269.12
IUPAC Name(E)-3-[(4-fluorophenyl)methylamino]-1-(4-methylphenyl)prop-2-en-1-one
SMILESCc1ccc(C(=O)/C=C/NCc2ccc(F)cc2)cc1
InChIInChI=1S/C17H16FNO/c1-13-2-6-15(7-3-13)17(20)10-11-19-12-14-4-8-16(18)9-5-14/h2-11,19H,12H2,1H3/b11-10+
InChIKeyRWOOHXXXXHAFFI-ZHACJKMWSA-N
XLogP3.62
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.32
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (E)-3-[(4-fluorophenyl)methylamino]-1-(4-methylphenyl)prop-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-3-[(4-fluorophenyl)methylamino]-1-(4-methylphenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-[(4-fluorophenyl)methylamino]-1-(4-methylphenyl)prop-2-en-1-one (CID 2171695) is (E)-3-[(4-fluorophenyl)methylamino]-1-(4-methylphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-[(4-fluorophenyl)methylamino]-1-(4-methylphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-[(4-fluorophenyl)methylamino]-1-(4-methylphenyl)prop-2-en-1-one is Cc1ccc(C(=O)/C=C/NCc2ccc(F)cc2)cc1.
What is the InChIKey of (E)-3-[(4-fluorophenyl)methylamino]-1-(4-methylphenyl)prop-2-en-1-one?
The InChIKey is RWOOHXXXXHAFFI-ZHACJKMWSA-N. The full InChI is InChI=1S/C17H16FNO/c1-13-2-6-15(7-3-13)17(20)10-11-19-12-14-4-8-16(18)9-5-14/h2-11,19H,12H2,1H3/b11-10+.
What are the key properties of (E)-3-[(4-fluorophenyl)methylamino]-1-(4-methylphenyl)prop-2-en-1-one?
(E)-3-[(4-fluorophenyl)methylamino]-1-(4-methylphenyl)prop-2-en-1-one has a molecular weight of 269.32 g/mol, XLogP of 3.62, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[(4-fluorophenyl)methylamino]-1-(4-methylphenyl)prop-2-en-1-one is sourced from PubChem (CID 2171695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).