(E)-3-(2-fluorophenyl)-N-(3-hydroxybutyl)-N-methylprop-2-enamide

C14H18FNO2 — CID 115691465

IUPAC(E)-3-(2-fluorophenyl)-N-(3-hydroxybutyl)-N-methylprop-2-enamide
SMILESCC(O)CCN(C)C(=O)/C=C/c1ccccc1F
InChIInChI=1S/C14H18FNO2/c1-11(17)9-10-16(2)14(18)8-7-12-5-3-4-6-13(12)15/h3-8,11,17H,9-10H2,1-2H3/b8-7+
InChIKeyDIYNJASUKIZTST-BQYQJAHWSA-N
MW251.30 g/mol
LogP2.07
Rot. Bonds5

About (E)-3-(2-fluorophenyl)-N-(3-hydroxybutyl)-N-methylprop-2-enamide

(E)-3-(2-fluorophenyl)-N-(3-hydroxybutyl)-N-methylprop-2-enamide (PubChem CID 115691465) has the molecular formula C14H18FNO2 and a molecular weight of 251.30 g/mol. Its IUPAC name is (E)-3-(2-fluorophenyl)-N-(3-hydroxybutyl)-N-methylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2-fluorophenyl)-N-(3-hydroxybutyl)-N-methylprop-2-enamide
PubChem CID115691465
Molecular FormulaC14H18FNO2
Molecular Weight251.30 g/mol
Exact Mass251.13
IUPAC Name(E)-3-(2-fluorophenyl)-N-(3-hydroxybutyl)-N-methylprop-2-enamide
SMILESCC(O)CCN(C)C(=O)/C=C/c1ccccc1F
InChIInChI=1S/C14H18FNO2/c1-11(17)9-10-16(2)14(18)8-7-12-5-3-4-6-13(12)15/h3-8,11,17H,9-10H2,1-2H3/b8-7+
InChIKeyDIYNJASUKIZTST-BQYQJAHWSA-N
XLogP2.07
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.30
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(2-fluorophenyl)-N,N-dimethylprop-2-enamide
CID 76872152
methyl 3-[3-(2-fluorophenyl)prop-2-enoyl-methylamino]-2-methylpropanoate
CID 76912312
(E)-3-(4-chlorophenyl)-N-(3-hydroxybutyl)-N-methylprop-2-enamide
CID 113248547
(E)-3-(2-fluorophenyl)-N-[(2R)-2-hydroxypropyl]prop-2-enamide
CID 83059614
2-(2-fluorophenyl)sulfanyl-N-(3-hydroxybutyl)-N-methylacetamide
CID 115691480
(E)-3-(1,3-benzodioxol-5-yl)-N-(3-hydroxybutyl)-N-methylprop-2-enamide
CID 115673467
(E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-(3-hydroxybutyl)-N-methylprop-2-enamide
CID 115673385
3-(2,3-dihydro-1-benzofuran-5-yl)-N-(3-hydroxybutyl)-N-methylprop-2-enamide
CID 111695649
3-(2,3-dichlorophenyl)-N-(2-hydroxypropyl)-N-methylprop-2-enamide
CID 76940070
(E)-3-(2-fluorophenyl)-N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methylprop-2-enamide
CID 9438334
(E)-N-(3-hydroxybutyl)-N-methyl-3-[5-(2-methylcyclopropyl)furan-2-yl]prop-2-enamide
CID 115673344
methyl 3-[ethyl-[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]propanoate
CID 61010599

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-fluorophenyl)-N-(3-hydroxybutyl)-N-methylprop-2-enamide?
The IUPAC name of (E)-3-(2-fluorophenyl)-N-(3-hydroxybutyl)-N-methylprop-2-enamide (CID 115691465) is (E)-3-(2-fluorophenyl)-N-(3-hydroxybutyl)-N-methylprop-2-enamide.
What is the SMILES notation for (E)-3-(2-fluorophenyl)-N-(3-hydroxybutyl)-N-methylprop-2-enamide?
The canonical SMILES for (E)-3-(2-fluorophenyl)-N-(3-hydroxybutyl)-N-methylprop-2-enamide is CC(O)CCN(C)C(=O)/C=C/c1ccccc1F.
What is the InChIKey of (E)-3-(2-fluorophenyl)-N-(3-hydroxybutyl)-N-methylprop-2-enamide?
The InChIKey is DIYNJASUKIZTST-BQYQJAHWSA-N. The full InChI is InChI=1S/C14H18FNO2/c1-11(17)9-10-16(2)14(18)8-7-12-5-3-4-6-13(12)15/h3-8,11,17H,9-10H2,1-2H3/b8-7+.
What are the key properties of (E)-3-(2-fluorophenyl)-N-(3-hydroxybutyl)-N-methylprop-2-enamide?
(E)-3-(2-fluorophenyl)-N-(3-hydroxybutyl)-N-methylprop-2-enamide has a molecular weight of 251.30 g/mol, XLogP of 2.07, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-fluorophenyl)-N-(3-hydroxybutyl)-N-methylprop-2-enamide is sourced from PubChem (CID 115691465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).