3-(4-fluorophenyl)-N-(2-hydroxy-2-methylbutyl)prop-2-enamide

C14H18FNO2 — CID 77056546

IUPAC3-(4-fluorophenyl)-N-(2-hydroxy-2-methylbutyl)prop-2-enamide
SMILESCCC(C)(O)CNC(=O)C=Cc1ccc(F)cc1
InChIInChI=1S/C14H18FNO2/c1-3-14(2,18)10-16-13(17)9-6-11-4-7-12(15)8-5-11/h4-9,18H,3,10H2,1-2H3,(H,16,17)
InChIKeyJOSCIMWQHOTMHN-UHFFFAOYSA-N
MW251.30 g/mol
LogP2.12
Rot. Bonds5

About 3-(4-fluorophenyl)-N-(2-hydroxy-2-methylbutyl)prop-2-enamide

3-(4-fluorophenyl)-N-(2-hydroxy-2-methylbutyl)prop-2-enamide (PubChem CID 77056546) has the molecular formula C14H18FNO2 and a molecular weight of 251.30 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-N-(2-hydroxy-2-methylbutyl)prop-2-enamide.

Molecular Properties

Compound Name3-(4-fluorophenyl)-N-(2-hydroxy-2-methylbutyl)prop-2-enamide
PubChem CID77056546
Molecular FormulaC14H18FNO2
Molecular Weight251.30 g/mol
Exact Mass251.13
IUPAC Name3-(4-fluorophenyl)-N-(2-hydroxy-2-methylbutyl)prop-2-enamide
SMILESCCC(C)(O)CNC(=O)C=Cc1ccc(F)cc1
InChIInChI=1S/C14H18FNO2/c1-3-14(2,18)10-16-13(17)9-6-11-4-7-12(15)8-5-11/h4-9,18H,3,10H2,1-2H3,(H,16,17)
InChIKeyJOSCIMWQHOTMHN-UHFFFAOYSA-N
XLogP2.12
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.30
LogP ≤ 52.12
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

[3-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-2,2-dimethylpropyl]-dimethylazanium
CID 9084038
ethyl 2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]acetate
CID 6269553
4-fluoro-N-(2-hydroxy-2-methylbutyl)benzamide
CID 65107691
(E)-N-tert-butyl-3-(4-fluorophenyl)prop-2-enamide
CID 923522
(E)-3-(4-fluorophenyl)-N-(2-methylpropyl)prop-2-enamide
CID 771161
(E)-3-(4-fluorophenyl)-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]prop-2-enamide
CID 103890819
3-(4-fluorophenyl)-N-[8-[3-(4-fluorophenyl)prop-2-enoylamino]octyl]prop-2-enamide
CID 5142775
(E)-N-(2-tert-butylsulfonylethyl)-3-(4-fluorophenyl)prop-2-enamide
CID 75407386
(E)-3-(4-fluorophenyl)-N-prop-2-enylprop-2-enamide
CID 6143200
(E)-3-(4-aminophenyl)-N-(2,2-dimethylbutyl)prop-2-enamide
CID 103461593
(E)-3-(4-fluorophenyl)-N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]prop-2-enamide
CID 108932622
(E)-3-(4-aminophenyl)-N-(2-ethyl-2-hydroxybutyl)prop-2-enamide
CID 115344367

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-N-(2-hydroxy-2-methylbutyl)prop-2-enamide?
The IUPAC name of 3-(4-fluorophenyl)-N-(2-hydroxy-2-methylbutyl)prop-2-enamide (CID 77056546) is 3-(4-fluorophenyl)-N-(2-hydroxy-2-methylbutyl)prop-2-enamide.
What is the SMILES notation for 3-(4-fluorophenyl)-N-(2-hydroxy-2-methylbutyl)prop-2-enamide?
The canonical SMILES for 3-(4-fluorophenyl)-N-(2-hydroxy-2-methylbutyl)prop-2-enamide is CCC(C)(O)CNC(=O)C=Cc1ccc(F)cc1.
What is the InChIKey of 3-(4-fluorophenyl)-N-(2-hydroxy-2-methylbutyl)prop-2-enamide?
The InChIKey is JOSCIMWQHOTMHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FNO2/c1-3-14(2,18)10-16-13(17)9-6-11-4-7-12(15)8-5-11/h4-9,18H,3,10H2,1-2H3,(H,16,17).
What are the key properties of 3-(4-fluorophenyl)-N-(2-hydroxy-2-methylbutyl)prop-2-enamide?
3-(4-fluorophenyl)-N-(2-hydroxy-2-methylbutyl)prop-2-enamide has a molecular weight of 251.30 g/mol, XLogP of 2.12, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-N-(2-hydroxy-2-methylbutyl)prop-2-enamide is sourced from PubChem (CID 77056546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).