N-(1-amino-2-methylpropan-2-yl)-3-(4-fluorophenyl)prop-2-enamide

C13H17FN2O — CID 76988226

IUPACN-(1-amino-2-methylpropan-2-yl)-3-(4-fluorophenyl)prop-2-enamide
SMILESCC(C)(CN)NC(=O)C=Cc1ccc(F)cc1
InChIInChI=1S/C13H17FN2O/c1-13(2,9-15)16-12(17)8-5-10-3-6-11(14)7-4-10/h3-8H,9,15H2,1-2H3,(H,16,17)
InChIKeyVDDLUTYDENNEPZ-UHFFFAOYSA-N
MW236.29 g/mol
LogP1.69
Rot. Bonds4

About N-(1-amino-2-methylpropan-2-yl)-3-(4-fluorophenyl)prop-2-enamide

N-(1-amino-2-methylpropan-2-yl)-3-(4-fluorophenyl)prop-2-enamide (PubChem CID 76988226) has the molecular formula C13H17FN2O and a molecular weight of 236.29 g/mol. Its IUPAC name is N-(1-amino-2-methylpropan-2-yl)-3-(4-fluorophenyl)prop-2-enamide.

Molecular Properties

Compound NameN-(1-amino-2-methylpropan-2-yl)-3-(4-fluorophenyl)prop-2-enamide
PubChem CID76988226
Molecular FormulaC13H17FN2O
Molecular Weight236.29 g/mol
Exact Mass236.13
IUPAC NameN-(1-amino-2-methylpropan-2-yl)-3-(4-fluorophenyl)prop-2-enamide
SMILESCC(C)(CN)NC(=O)C=Cc1ccc(F)cc1
InChIInChI=1S/C13H17FN2O/c1-13(2,9-15)16-12(17)8-5-10-3-6-11(14)7-4-10/h3-8H,9,15H2,1-2H3,(H,16,17)
InChIKeyVDDLUTYDENNEPZ-UHFFFAOYSA-N
XLogP1.69
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.29
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-tert-butyl-3-(4-fluorophenyl)prop-2-enamide
CID 923522
3,3,3-trifluoro-2-[3-(4-fluorophenyl)prop-2-enoylamino]-2-methylpropanoic acid
CID 79791686
(E)-3-(4-fluorophenyl)-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]prop-2-enamide
CID 103890819
(E)-N-(1-amino-2-methylpropan-2-yl)-3-(1,3-benzodioxol-5-yl)prop-2-enamide
CID 55163529
ethyl 2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]acetate
CID 6269553
3-(4-fluorophenyl)-N-(2-hydroxy-2-methylbutyl)prop-2-enamide
CID 77056546
(E)-3-(4-hydroxyphenyl)-N-(2,4,4-trimethylpentan-2-yl)prop-2-enamide
CID 84555497
1-tert-butyl-3-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]thiourea
CID 9425511
[3-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-2,2-dimethylpropyl]-dimethylazanium
CID 9084038
(E)-3-(4-fluorophenyl)-N-(2-methylpropyl)prop-2-enamide
CID 771161
(E)-3-(4-methoxyphenyl)-N-(2-methylbutan-2-yl)prop-2-enamide
CID 46554675
(E)-N-(2-tert-butylsulfonylethyl)-3-(4-fluorophenyl)prop-2-enamide
CID 75407386

Frequently Asked Questions

What is the IUPAC name of N-(1-amino-2-methylpropan-2-yl)-3-(4-fluorophenyl)prop-2-enamide?
The IUPAC name of N-(1-amino-2-methylpropan-2-yl)-3-(4-fluorophenyl)prop-2-enamide (CID 76988226) is N-(1-amino-2-methylpropan-2-yl)-3-(4-fluorophenyl)prop-2-enamide.
What is the SMILES notation for N-(1-amino-2-methylpropan-2-yl)-3-(4-fluorophenyl)prop-2-enamide?
The canonical SMILES for N-(1-amino-2-methylpropan-2-yl)-3-(4-fluorophenyl)prop-2-enamide is CC(C)(CN)NC(=O)C=Cc1ccc(F)cc1.
What is the InChIKey of N-(1-amino-2-methylpropan-2-yl)-3-(4-fluorophenyl)prop-2-enamide?
The InChIKey is VDDLUTYDENNEPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O/c1-13(2,9-15)16-12(17)8-5-10-3-6-11(14)7-4-10/h3-8H,9,15H2,1-2H3,(H,16,17).
What are the key properties of N-(1-amino-2-methylpropan-2-yl)-3-(4-fluorophenyl)prop-2-enamide?
N-(1-amino-2-methylpropan-2-yl)-3-(4-fluorophenyl)prop-2-enamide has a molecular weight of 236.29 g/mol, XLogP of 1.69, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-amino-2-methylpropan-2-yl)-3-(4-fluorophenyl)prop-2-enamide is sourced from PubChem (CID 76988226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).