(E)-N-(2,2-difluoro-3-hydroxypropyl)-3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enamide

C14H15F2NO3 — CID 104857759

IUPAC(E)-N-(2,2-difluoro-3-hydroxypropyl)-3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enamide
SMILESO=C(/C=C/c1ccc2c(c1)CCO2)NCC(F)(F)CO
InChIInChI=1S/C14H15F2NO3/c15-14(16,9-18)8-17-13(19)4-2-10-1-3-12-11(7-10)5-6-20-12/h1-4,7,18H,5-6,8-9H2,(H,17,19)/b4-2+
InChIKeyUSANTXHZVJJPEI-DUXPYHPUSA-N
MW283.27 g/mol
LogP1.38
Rot. Bonds5

About (E)-N-(2,2-difluoro-3-hydroxypropyl)-3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enamide

(E)-N-(2,2-difluoro-3-hydroxypropyl)-3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enamide (PubChem CID 104857759) has the molecular formula C14H15F2NO3 and a molecular weight of 283.27 g/mol. Its IUPAC name is (E)-N-(2,2-difluoro-3-hydroxypropyl)-3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(2,2-difluoro-3-hydroxypropyl)-3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enamide
PubChem CID104857759
Molecular FormulaC14H15F2NO3
Molecular Weight283.27 g/mol
Exact Mass283.10
IUPAC Name(E)-N-(2,2-difluoro-3-hydroxypropyl)-3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enamide
SMILESO=C(/C=C/c1ccc2c(c1)CCO2)NCC(F)(F)CO
InChIInChI=1S/C14H15F2NO3/c15-14(16,9-18)8-17-13(19)4-2-10-1-3-12-11(7-10)5-6-20-12/h1-4,7,18H,5-6,8-9H2,(H,17,19)/b4-2+
InChIKeyUSANTXHZVJJPEI-DUXPYHPUSA-N
XLogP1.38
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.27
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-(1-hydroxy-2-methylpropan-2-yl)prop-2-enamide
CID 43500712
(E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-(2-hydroxy-2-methylpentyl)prop-2-enamide
CID 103713325
(E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-(4-hydroxy-2-methylbutan-2-yl)prop-2-enamide
CID 115870213
3-[3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enoylamino]-3-methylbutanoic acid
CID 77058343
(E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-[[2-(trifluoromethoxy)phenyl]methyl]prop-2-enamide
CID 24584339
(E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-[(3-methylphenyl)methyl]prop-2-enamide
CID 34166778
N-[2-[[(E)-3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enoyl]amino]ethyl]benzamide
CID 38206239
3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enamide
CID 74868098
(E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-(2-thiophen-2-ylethyl)prop-2-enamide
CID 51298671
(E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-phenylprop-2-enamide
CID 17460201
(E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-[2-(1H-pyrazol-4-yl)ethyl]prop-2-enamide
CID 122141489
2-[3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enoylamino]-4-hydroxybutanoic acid
CID 61242573

Frequently Asked Questions

What is the IUPAC name of (E)-N-(2,2-difluoro-3-hydroxypropyl)-3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enamide?
The IUPAC name of (E)-N-(2,2-difluoro-3-hydroxypropyl)-3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enamide (CID 104857759) is (E)-N-(2,2-difluoro-3-hydroxypropyl)-3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-(2,2-difluoro-3-hydroxypropyl)-3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enamide?
The canonical SMILES for (E)-N-(2,2-difluoro-3-hydroxypropyl)-3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enamide is O=C(/C=C/c1ccc2c(c1)CCO2)NCC(F)(F)CO.
What is the InChIKey of (E)-N-(2,2-difluoro-3-hydroxypropyl)-3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enamide?
The InChIKey is USANTXHZVJJPEI-DUXPYHPUSA-N. The full InChI is InChI=1S/C14H15F2NO3/c15-14(16,9-18)8-17-13(19)4-2-10-1-3-12-11(7-10)5-6-20-12/h1-4,7,18H,5-6,8-9H2,(H,17,19)/b4-2+.
What are the key properties of (E)-N-(2,2-difluoro-3-hydroxypropyl)-3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enamide?
(E)-N-(2,2-difluoro-3-hydroxypropyl)-3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enamide has a molecular weight of 283.27 g/mol, XLogP of 1.38, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(2,2-difluoro-3-hydroxypropyl)-3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enamide is sourced from PubChem (CID 104857759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).