(E)-3-(3-amino-4-fluorophenyl)-N-(2-phenylethyl)prop-2-enamide

C17H17FN2O — CID 39384361

IUPAC(E)-3-(3-amino-4-fluorophenyl)-N-(2-phenylethyl)prop-2-enamide
SMILESNc1cc(/C=C/C(=O)NCCc2ccccc2)ccc1F
InChIInChI=1S/C17H17FN2O/c18-15-8-6-14(12-16(15)19)7-9-17(21)20-11-10-13-4-2-1-3-5-13/h1-9,12H,10-11,19H2,(H,20,21)/b9-7+
InChIKeyLLUUPMKMNJTECH-VQHVLOKHSA-N
MW284.33 g/mol
LogP2.78
Rot. Bonds5

About (E)-3-(3-amino-4-fluorophenyl)-N-(2-phenylethyl)prop-2-enamide

(E)-3-(3-amino-4-fluorophenyl)-N-(2-phenylethyl)prop-2-enamide (PubChem CID 39384361) has the molecular formula C17H17FN2O and a molecular weight of 284.33 g/mol. Its IUPAC name is (E)-3-(3-amino-4-fluorophenyl)-N-(2-phenylethyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3-amino-4-fluorophenyl)-N-(2-phenylethyl)prop-2-enamide
PubChem CID39384361
Molecular FormulaC17H17FN2O
Molecular Weight284.33 g/mol
Exact Mass284.13
IUPAC Name(E)-3-(3-amino-4-fluorophenyl)-N-(2-phenylethyl)prop-2-enamide
SMILESNc1cc(/C=C/C(=O)NCCc2ccccc2)ccc1F
InChIInChI=1S/C17H17FN2O/c18-15-8-6-14(12-16(15)19)7-9-17(21)20-11-10-13-4-2-1-3-5-13/h1-9,12H,10-11,19H2,(H,20,21)/b9-7+
InChIKeyLLUUPMKMNJTECH-VQHVLOKHSA-N
XLogP2.78
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.33
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(3-amino-4-fluorophenyl)-N-propylprop-2-enamide
CID 39245266
3-(4-chlorophenyl)-N-(3-phenylpropyl)prop-2-enamide
CID 2931567
(E)-3-[4-[2-oxo-2-[4-[(E)-3-oxo-3-(2-phenylethylamino)prop-1-enyl]phenyl]acetyl]phenyl]prop-2-enoic acid
CID 10434059
3-(3-fluorophenyl)-N-(3-phenylpropyl)prop-2-enamide
CID 4810838
(E)-3-(3-amino-4-fluorophenyl)-N-prop-2-enylprop-2-enamide
CID 39244291
(E)-N-benzyl-3-(3-chloro-4-fluorophenyl)prop-2-enamide
CID 8713279
(E)-3-(4-aminophenyl)-N-[2-(3-methylphenyl)ethyl]prop-2-enamide
CID 115343949
(E)-3-(3-amino-4-fluorophenyl)-N-methylprop-2-enamide
CID 39239019
(E)-N-(2-phenylethyl)-3-(4-prop-2-enoxyphenyl)prop-2-enamide
CID 26913059
(E)-N-(2-phenylethyl)-3-(4-propan-2-yloxyphenyl)prop-2-enamide
CID 930103
(E)-3-(3-fluoro-4-methoxyphenyl)-N-[2-(4-fluorophenyl)ethyl]prop-2-enamide
CID 9210510
(Z)-3-phenyl-N-[2-[[(E)-3-phenylprop-2-enoyl]amino]ethyl]prop-2-enamide
CID 51351606

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-amino-4-fluorophenyl)-N-(2-phenylethyl)prop-2-enamide?
The IUPAC name of (E)-3-(3-amino-4-fluorophenyl)-N-(2-phenylethyl)prop-2-enamide (CID 39384361) is (E)-3-(3-amino-4-fluorophenyl)-N-(2-phenylethyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(3-amino-4-fluorophenyl)-N-(2-phenylethyl)prop-2-enamide?
The canonical SMILES for (E)-3-(3-amino-4-fluorophenyl)-N-(2-phenylethyl)prop-2-enamide is Nc1cc(/C=C/C(=O)NCCc2ccccc2)ccc1F.
What is the InChIKey of (E)-3-(3-amino-4-fluorophenyl)-N-(2-phenylethyl)prop-2-enamide?
The InChIKey is LLUUPMKMNJTECH-VQHVLOKHSA-N. The full InChI is InChI=1S/C17H17FN2O/c18-15-8-6-14(12-16(15)19)7-9-17(21)20-11-10-13-4-2-1-3-5-13/h1-9,12H,10-11,19H2,(H,20,21)/b9-7+.
What are the key properties of (E)-3-(3-amino-4-fluorophenyl)-N-(2-phenylethyl)prop-2-enamide?
(E)-3-(3-amino-4-fluorophenyl)-N-(2-phenylethyl)prop-2-enamide has a molecular weight of 284.33 g/mol, XLogP of 2.78, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-amino-4-fluorophenyl)-N-(2-phenylethyl)prop-2-enamide is sourced from PubChem (CID 39384361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).