(E)-3-(5-bromo-2-fluorophenyl)-N-[4-(hydroxymethyl)oxan-4-yl]prop-2-enamide

C15H17BrFNO3 — CID 103954326

IUPAC(E)-3-(5-bromo-2-fluorophenyl)-N-[4-(hydroxymethyl)oxan-4-yl]prop-2-enamide
SMILESO=C(/C=C/c1cc(Br)ccc1F)NC1(CO)CCOCC1
InChIInChI=1S/C15H17BrFNO3/c16-12-2-3-13(17)11(9-12)1-4-14(20)18-15(10-19)5-7-21-8-6-15/h1-4,9,19H,5-8,10H2,(H,18,20)/b4-1+
InChIKeyGVFRRUNODCJLFZ-DAFODLJHSA-N
MW358.21 g/mol
LogP2.26
Rot. Bonds4

About (E)-3-(5-bromo-2-fluorophenyl)-N-[4-(hydroxymethyl)oxan-4-yl]prop-2-enamide

(E)-3-(5-bromo-2-fluorophenyl)-N-[4-(hydroxymethyl)oxan-4-yl]prop-2-enamide (PubChem CID 103954326) has the molecular formula C15H17BrFNO3 and a molecular weight of 358.21 g/mol. Its IUPAC name is (E)-3-(5-bromo-2-fluorophenyl)-N-[4-(hydroxymethyl)oxan-4-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(5-bromo-2-fluorophenyl)-N-[4-(hydroxymethyl)oxan-4-yl]prop-2-enamide
PubChem CID103954326
Molecular FormulaC15H17BrFNO3
Molecular Weight358.21 g/mol
Exact Mass357.04
IUPAC Name(E)-3-(5-bromo-2-fluorophenyl)-N-[4-(hydroxymethyl)oxan-4-yl]prop-2-enamide
SMILESO=C(/C=C/c1cc(Br)ccc1F)NC1(CO)CCOCC1
InChIInChI=1S/C15H17BrFNO3/c16-12-2-3-13(17)11(9-12)1-4-14(20)18-15(10-19)5-7-21-8-6-15/h1-4,9,19H,5-8,10H2,(H,18,20)/b4-1+
InChIKeyGVFRRUNODCJLFZ-DAFODLJHSA-N
XLogP2.26
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.21
LogP ≤ 52.26
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-fluorophenyl)-N-[4-(hydroxymethyl)oxan-4-yl]prop-2-enamide
CID 104630693
(E)-3-(3-bromophenyl)-N-[4-(hydroxymethyl)oxan-4-yl]prop-2-enamide
CID 104630601
5-bromo-2-fluoro-N-[4-(hydroxymethyl)oxan-4-yl]benzamide
CID 103954078
(E)-3-(5-bromo-2-fluorophenyl)-N-[[1-(hydroxymethyl)cyclopentyl]methyl]prop-2-enamide
CID 115362482
(E)-3-(5-bromo-2-fluorophenyl)-N-[(3-hydroxy-2-methyloxolan-3-yl)methyl]prop-2-enamide
CID 107301687
(E)-3-(5-bromo-2-fluorophenyl)-N-[[1-(2-hydroxyethyl)cyclopropyl]methyl]prop-2-enamide
CID 114751206
(E)-N-[4-(hydroxymethyl)oxan-4-yl]-3-(4-methylphenyl)prop-2-enamide
CID 103954316
(E)-N-[4-(hydroxymethyl)oxan-4-yl]-3-(3-methylphenyl)prop-2-enamide
CID 104630400
(E)-3-(5-bromo-2-fluorophenyl)-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]prop-2-enamide
CID 18289148
3-(4-bromophenyl)-N-[1-(hydroxymethyl)cyclopentyl]prop-2-enamide
CID 76945789
(E)-3-(5-bromo-2-fluorophenyl)-N-(1-hydroxy-2-methylpropan-2-yl)prop-2-enamide
CID 43500806
2-amino-4-bromo-N-[4-(hydroxymethyl)oxan-4-yl]benzamide
CID 106298468

Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-bromo-2-fluorophenyl)-N-[4-(hydroxymethyl)oxan-4-yl]prop-2-enamide?
The IUPAC name of (E)-3-(5-bromo-2-fluorophenyl)-N-[4-(hydroxymethyl)oxan-4-yl]prop-2-enamide (CID 103954326) is (E)-3-(5-bromo-2-fluorophenyl)-N-[4-(hydroxymethyl)oxan-4-yl]prop-2-enamide.
What is the SMILES notation for (E)-3-(5-bromo-2-fluorophenyl)-N-[4-(hydroxymethyl)oxan-4-yl]prop-2-enamide?
The canonical SMILES for (E)-3-(5-bromo-2-fluorophenyl)-N-[4-(hydroxymethyl)oxan-4-yl]prop-2-enamide is O=C(/C=C/c1cc(Br)ccc1F)NC1(CO)CCOCC1.
What is the InChIKey of (E)-3-(5-bromo-2-fluorophenyl)-N-[4-(hydroxymethyl)oxan-4-yl]prop-2-enamide?
The InChIKey is GVFRRUNODCJLFZ-DAFODLJHSA-N. The full InChI is InChI=1S/C15H17BrFNO3/c16-12-2-3-13(17)11(9-12)1-4-14(20)18-15(10-19)5-7-21-8-6-15/h1-4,9,19H,5-8,10H2,(H,18,20)/b4-1+.
What are the key properties of (E)-3-(5-bromo-2-fluorophenyl)-N-[4-(hydroxymethyl)oxan-4-yl]prop-2-enamide?
(E)-3-(5-bromo-2-fluorophenyl)-N-[4-(hydroxymethyl)oxan-4-yl]prop-2-enamide has a molecular weight of 358.21 g/mol, XLogP of 2.26, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-bromo-2-fluorophenyl)-N-[4-(hydroxymethyl)oxan-4-yl]prop-2-enamide is sourced from PubChem (CID 103954326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).