(E)-3-(3-fluorophenyl)-N-(1-hydroxy-2-methylbutan-2-yl)prop-2-enamide

C14H18FNO2 — CID 64556186

IUPAC(E)-3-(3-fluorophenyl)-N-(1-hydroxy-2-methylbutan-2-yl)prop-2-enamide
SMILESCCC(C)(CO)NC(=O)/C=C/c1cccc(F)c1
InChIInChI=1S/C14H18FNO2/c1-3-14(2,10-17)16-13(18)8-7-11-5-4-6-12(15)9-11/h4-9,17H,3,10H2,1-2H3,(H,16,18)/b8-7+
InChIKeyPUJNQDKURGDRMR-BQYQJAHWSA-N
MW251.30 g/mol
LogP2.12
Rot. Bonds5

About (E)-3-(3-fluorophenyl)-N-(1-hydroxy-2-methylbutan-2-yl)prop-2-enamide

(E)-3-(3-fluorophenyl)-N-(1-hydroxy-2-methylbutan-2-yl)prop-2-enamide (PubChem CID 64556186) has the molecular formula C14H18FNO2 and a molecular weight of 251.30 g/mol. Its IUPAC name is (E)-3-(3-fluorophenyl)-N-(1-hydroxy-2-methylbutan-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3-fluorophenyl)-N-(1-hydroxy-2-methylbutan-2-yl)prop-2-enamide
PubChem CID64556186
Molecular FormulaC14H18FNO2
Molecular Weight251.30 g/mol
Exact Mass251.13
IUPAC Name(E)-3-(3-fluorophenyl)-N-(1-hydroxy-2-methylbutan-2-yl)prop-2-enamide
SMILESCCC(C)(CO)NC(=O)/C=C/c1cccc(F)c1
InChIInChI=1S/C14H18FNO2/c1-3-14(2,10-17)16-13(18)8-7-11-5-4-6-12(15)9-11/h4-9,17H,3,10H2,1-2H3,(H,16,18)/b8-7+
InChIKeyPUJNQDKURGDRMR-BQYQJAHWSA-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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Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-fluorophenyl)-N-(1-hydroxy-2-methylbutan-2-yl)prop-2-enamide?
The IUPAC name of (E)-3-(3-fluorophenyl)-N-(1-hydroxy-2-methylbutan-2-yl)prop-2-enamide (CID 64556186) is (E)-3-(3-fluorophenyl)-N-(1-hydroxy-2-methylbutan-2-yl)prop-2-enamide.
What is the SMILES notation for (E)-3-(3-fluorophenyl)-N-(1-hydroxy-2-methylbutan-2-yl)prop-2-enamide?
The canonical SMILES for (E)-3-(3-fluorophenyl)-N-(1-hydroxy-2-methylbutan-2-yl)prop-2-enamide is CCC(C)(CO)NC(=O)/C=C/c1cccc(F)c1.
What is the InChIKey of (E)-3-(3-fluorophenyl)-N-(1-hydroxy-2-methylbutan-2-yl)prop-2-enamide?
The InChIKey is PUJNQDKURGDRMR-BQYQJAHWSA-N. The full InChI is InChI=1S/C14H18FNO2/c1-3-14(2,10-17)16-13(18)8-7-11-5-4-6-12(15)9-11/h4-9,17H,3,10H2,1-2H3,(H,16,18)/b8-7+.
What are the key properties of (E)-3-(3-fluorophenyl)-N-(1-hydroxy-2-methylbutan-2-yl)prop-2-enamide?
(E)-3-(3-fluorophenyl)-N-(1-hydroxy-2-methylbutan-2-yl)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 (E)-3-(3-fluorophenyl)-N-(1-hydroxy-2-methylbutan-2-yl)prop-2-enamide is sourced from PubChem (CID 64556186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).