(E)-3-(4-fluorophenyl)-N-(2-methylpropyl)prop-2-enamide

C13H16FNO — CID 771161

IUPAC(E)-3-(4-fluorophenyl)-N-(2-methylpropyl)prop-2-enamide
SMILESCC(C)CNC(=O)/C=C/c1ccc(F)cc1
InChIInChI=1S/C13H16FNO/c1-10(2)9-15-13(16)8-5-11-3-6-12(14)7-4-11/h3-8,10H,9H2,1-2H3,(H,15,16)/b8-5+
InChIKeyXQVSMGNYNHMBON-VMPITWQZSA-N
MW221.28 g/mol
LogP2.61
Rot. Bonds4

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

(E)-3-(4-fluorophenyl)-N-(2-methylpropyl)prop-2-enamide (PubChem CID 771161) has the molecular formula C13H16FNO and a molecular weight of 221.28 g/mol. Its IUPAC name is (E)-3-(4-fluorophenyl)-N-(2-methylpropyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-fluorophenyl)-N-(2-methylpropyl)prop-2-enamide
PubChem CID771161
Molecular FormulaC13H16FNO
Molecular Weight221.28 g/mol
Exact Mass221.12
IUPAC Name(E)-3-(4-fluorophenyl)-N-(2-methylpropyl)prop-2-enamide
SMILESCC(C)CNC(=O)/C=C/c1ccc(F)cc1
InChIInChI=1S/C13H16FNO/c1-10(2)9-15-13(16)8-5-11-3-6-12(14)7-4-11/h3-8,10H,9H2,1-2H3,(H,15,16)/b8-5+
InChIKeyXQVSMGNYNHMBON-VMPITWQZSA-N
XLogP2.61
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.28
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[(2S)-2-cyanopropyl]-3-(4-fluorophenyl)prop-2-enamide
CID 95619836
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
3-(4-fluorophenyl)-N-[8-[3-(4-fluorophenyl)prop-2-enoylamino]octyl]prop-2-enamide
CID 5142775
(E)-3-[4-(2-amino-2-oxoethoxy)phenyl]-N-(2-methylpropyl)prop-2-enamide
CID 9400445
(E)-3-(4-fluorophenyl)-N-prop-2-enylprop-2-enamide
CID 6143200
(Z)-3-(3,4-dimethoxyphenyl)-N-(2-methylpropyl)prop-2-enamide
CID 2329661
ethyl 2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]acetate
CID 6269553
N-[(4-fluorophenyl)methyl]-3-(4-methylphenyl)prop-2-enamide
CID 868947
3-(4-fluorophenyl)-N-(2-hydroxy-2-methylbutyl)prop-2-enamide
CID 77056546

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-fluorophenyl)-N-(2-methylpropyl)prop-2-enamide?
The IUPAC name of (E)-3-(4-fluorophenyl)-N-(2-methylpropyl)prop-2-enamide (CID 771161) is (E)-3-(4-fluorophenyl)-N-(2-methylpropyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(4-fluorophenyl)-N-(2-methylpropyl)prop-2-enamide?
The canonical SMILES for (E)-3-(4-fluorophenyl)-N-(2-methylpropyl)prop-2-enamide is CC(C)CNC(=O)/C=C/c1ccc(F)cc1.
What is the InChIKey of (E)-3-(4-fluorophenyl)-N-(2-methylpropyl)prop-2-enamide?
The InChIKey is XQVSMGNYNHMBON-VMPITWQZSA-N. The full InChI is InChI=1S/C13H16FNO/c1-10(2)9-15-13(16)8-5-11-3-6-12(14)7-4-11/h3-8,10H,9H2,1-2H3,(H,15,16)/b8-5+.
What are the key properties of (E)-3-(4-fluorophenyl)-N-(2-methylpropyl)prop-2-enamide?
(E)-3-(4-fluorophenyl)-N-(2-methylpropyl)prop-2-enamide has a molecular weight of 221.28 g/mol, XLogP of 2.61, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-fluorophenyl)-N-(2-methylpropyl)prop-2-enamide is sourced from PubChem (CID 771161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).