(E)-N-[(2S)-2-cyanopropyl]-3-(4-fluorophenyl)prop-2-enamide

C13H13FN2O — CID 95619836

IUPAC(E)-N-[(2S)-2-cyanopropyl]-3-(4-fluorophenyl)prop-2-enamide
SMILESC[C@H](C#N)CNC(=O)/C=C/c1ccc(F)cc1
InChIInChI=1S/C13H13FN2O/c1-10(8-15)9-16-13(17)7-4-11-2-5-12(14)6-3-11/h2-7,10H,9H2,1H3,(H,16,17)/b7-4+/t10-/m1/s1
InChIKeyFRKTZRQEUISPFD-LJJSCBMDSA-N
MW232.26 g/mol
LogP2.11
Rot. Bonds4

About (E)-N-[(2S)-2-cyanopropyl]-3-(4-fluorophenyl)prop-2-enamide

(E)-N-[(2S)-2-cyanopropyl]-3-(4-fluorophenyl)prop-2-enamide (PubChem CID 95619836) has the molecular formula C13H13FN2O and a molecular weight of 232.26 g/mol. Its IUPAC name is (E)-N-[(2S)-2-cyanopropyl]-3-(4-fluorophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(2S)-2-cyanopropyl]-3-(4-fluorophenyl)prop-2-enamide
PubChem CID95619836
Molecular FormulaC13H13FN2O
Molecular Weight232.26 g/mol
Exact Mass232.10
IUPAC Name(E)-N-[(2S)-2-cyanopropyl]-3-(4-fluorophenyl)prop-2-enamide
SMILESC[C@H](C#N)CNC(=O)/C=C/c1ccc(F)cc1
InChIInChI=1S/C13H13FN2O/c1-10(8-15)9-16-13(17)7-4-11-2-5-12(14)6-3-11/h2-7,10H,9H2,1H3,(H,16,17)/b7-4+/t10-/m1/s1
InChIKeyFRKTZRQEUISPFD-LJJSCBMDSA-N
XLogP2.11
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.26
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (E)-N-[(2S)-2-cyanopropyl]-3-(4-fluorophenyl)prop-2-enamide with MolForge

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

Launch Full Analysis

Related Compounds

(E)-3-(4-fluorophenyl)-N-(2-methylpropyl)prop-2-enamide
CID 771161
3-(1,3-benzodioxol-5-yl)-N-(2-cyanopropyl)prop-2-enamide
CID 72690366
3-[3-(4-fluorophenyl)prop-2-enoylamino]-2-hydroxypropanoic acid
CID 77113763
2-[[3-(4-fluorophenyl)prop-2-enoylamino]methyl]butanoic acid
CID 77061171
(E)-3-(4-fluorophenyl)-N-[2-oxo-2-(propan-2-ylamino)ethyl]prop-2-enamide
CID 9299970
3-(4-fluorophenyl)-N-(3-hydroxy-4-methylpentyl)prop-2-enamide
CID 111461498
N-(2-cyanopropyl)but-2-enamide
CID 78997190
N-(2-cyanopropyl)-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide
CID 72690308
3-(4-fluorophenyl)-N-[8-[3-(4-fluorophenyl)prop-2-enoylamino]octyl]prop-2-enamide
CID 5142775
(E)-3-(4-fluorophenyl)-N-prop-2-enylprop-2-enamide
CID 6143200
3-(4-bromothiophen-2-yl)-N-(2-cyanopropyl)prop-2-enamide
CID 71994781
ethyl 2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]acetate
CID 6269553

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(2S)-2-cyanopropyl]-3-(4-fluorophenyl)prop-2-enamide?
The IUPAC name of (E)-N-[(2S)-2-cyanopropyl]-3-(4-fluorophenyl)prop-2-enamide (CID 95619836) is (E)-N-[(2S)-2-cyanopropyl]-3-(4-fluorophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[(2S)-2-cyanopropyl]-3-(4-fluorophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[(2S)-2-cyanopropyl]-3-(4-fluorophenyl)prop-2-enamide is C[C@H](C#N)CNC(=O)/C=C/c1ccc(F)cc1.
What is the InChIKey of (E)-N-[(2S)-2-cyanopropyl]-3-(4-fluorophenyl)prop-2-enamide?
The InChIKey is FRKTZRQEUISPFD-LJJSCBMDSA-N. The full InChI is InChI=1S/C13H13FN2O/c1-10(8-15)9-16-13(17)7-4-11-2-5-12(14)6-3-11/h2-7,10H,9H2,1H3,(H,16,17)/b7-4+/t10-/m1/s1.
What are the key properties of (E)-N-[(2S)-2-cyanopropyl]-3-(4-fluorophenyl)prop-2-enamide?
(E)-N-[(2S)-2-cyanopropyl]-3-(4-fluorophenyl)prop-2-enamide has a molecular weight of 232.26 g/mol, XLogP of 2.11, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(2S)-2-cyanopropyl]-3-(4-fluorophenyl)prop-2-enamide is sourced from PubChem (CID 95619836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).