(E)-3-(5-bromo-2-fluorophenyl)-N-[(3-hydroxy-2-methyloxolan-3-yl)methyl]prop-2-enamide

C15H17BrFNO3 — CID 107301687

IUPAC(E)-3-(5-bromo-2-fluorophenyl)-N-[(3-hydroxy-2-methyloxolan-3-yl)methyl]prop-2-enamide
SMILESCC1OCCC1(O)CNC(=O)/C=C/c1cc(Br)ccc1F
InChIInChI=1S/C15H17BrFNO3/c1-10-15(20,6-7-21-10)9-18-14(19)5-2-11-8-12(16)3-4-13(11)17/h2-5,8,10,20H,6-7,9H2,1H3,(H,18,19)/b5-2+
InChIKeyOECKNYNWDFAZJC-GORDUTHDSA-N
MW358.21 g/mol
LogP2.26
Rot. Bonds4

About (E)-3-(5-bromo-2-fluorophenyl)-N-[(3-hydroxy-2-methyloxolan-3-yl)methyl]prop-2-enamide

(E)-3-(5-bromo-2-fluorophenyl)-N-[(3-hydroxy-2-methyloxolan-3-yl)methyl]prop-2-enamide (PubChem CID 107301687) 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-[(3-hydroxy-2-methyloxolan-3-yl)methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(5-bromo-2-fluorophenyl)-N-[(3-hydroxy-2-methyloxolan-3-yl)methyl]prop-2-enamide
PubChem CID107301687
Molecular FormulaC15H17BrFNO3
Molecular Weight358.21 g/mol
Exact Mass357.04
IUPAC Name(E)-3-(5-bromo-2-fluorophenyl)-N-[(3-hydroxy-2-methyloxolan-3-yl)methyl]prop-2-enamide
SMILESCC1OCCC1(O)CNC(=O)/C=C/c1cc(Br)ccc1F
InChIInChI=1S/C15H17BrFNO3/c1-10-15(20,6-7-21-10)9-18-14(19)5-2-11-8-12(16)3-4-13(11)17/h2-5,8,10,20H,6-7,9H2,1H3,(H,18,19)/b5-2+
InChIKeyOECKNYNWDFAZJC-GORDUTHDSA-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-(5-bromo-2-fluorophenyl)-N-[[1-(hydroxymethyl)cyclopentyl]methyl]prop-2-enamide
CID 115362482
(E)-3-(5-bromo-2-fluorophenyl)-N-[[1-(2-hydroxyethyl)cyclopropyl]methyl]prop-2-enamide
CID 114751206
(E)-3-(2-chloro-6-fluorophenyl)-N-[(3-hydroxy-2-methyloxolan-3-yl)methyl]prop-2-enamide
CID 107301757
(E)-3-(4-aminophenyl)-N-[(3-hydroxy-2-methyloxolan-3-yl)methyl]prop-2-enamide
CID 106101730
(E)-3-(5-bromo-2-fluorophenyl)-N-[4-(hydroxymethyl)oxan-4-yl]prop-2-enamide
CID 103954326
5-bromo-N-[(3-hydroxy-2-methyloxolan-3-yl)methyl]-2-methylbenzamide
CID 107302287
(E)-3-(5-bromo-2-fluorophenyl)-N-(2-methoxyethyl)prop-2-enamide
CID 30281164
5-amino-2-fluoro-N-[(3-hydroxy-2-methyloxolan-3-yl)methyl]benzamide
CID 106099116
1-(2,4-difluorophenyl)-3-[(3-hydroxy-2-methyloxolan-3-yl)methyl]urea
CID 107268642
(E)-3-(5-bromo-2-fluorophenyl)-N-(1-hydroxy-2-methylpropan-2-yl)prop-2-enamide
CID 43500806
3,5-difluoro-N-[(3-hydroxy-2-methyloxolan-3-yl)methyl]benzamide
CID 107302216
3-(5-bromo-2-fluorophenyl)-N-butan-2-ylprop-2-enamide
CID 73010614

Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-bromo-2-fluorophenyl)-N-[(3-hydroxy-2-methyloxolan-3-yl)methyl]prop-2-enamide?
The IUPAC name of (E)-3-(5-bromo-2-fluorophenyl)-N-[(3-hydroxy-2-methyloxolan-3-yl)methyl]prop-2-enamide (CID 107301687) is (E)-3-(5-bromo-2-fluorophenyl)-N-[(3-hydroxy-2-methyloxolan-3-yl)methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(5-bromo-2-fluorophenyl)-N-[(3-hydroxy-2-methyloxolan-3-yl)methyl]prop-2-enamide?
The canonical SMILES for (E)-3-(5-bromo-2-fluorophenyl)-N-[(3-hydroxy-2-methyloxolan-3-yl)methyl]prop-2-enamide is CC1OCCC1(O)CNC(=O)/C=C/c1cc(Br)ccc1F.
What is the InChIKey of (E)-3-(5-bromo-2-fluorophenyl)-N-[(3-hydroxy-2-methyloxolan-3-yl)methyl]prop-2-enamide?
The InChIKey is OECKNYNWDFAZJC-GORDUTHDSA-N. The full InChI is InChI=1S/C15H17BrFNO3/c1-10-15(20,6-7-21-10)9-18-14(19)5-2-11-8-12(16)3-4-13(11)17/h2-5,8,10,20H,6-7,9H2,1H3,(H,18,19)/b5-2+.
What are the key properties of (E)-3-(5-bromo-2-fluorophenyl)-N-[(3-hydroxy-2-methyloxolan-3-yl)methyl]prop-2-enamide?
(E)-3-(5-bromo-2-fluorophenyl)-N-[(3-hydroxy-2-methyloxolan-3-yl)methyl]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-[(3-hydroxy-2-methyloxolan-3-yl)methyl]prop-2-enamide is sourced from PubChem (CID 107301687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).