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

C14H15BrFNO2 — CID 7964670

IUPAC(E)-3-(5-bromo-2-fluorophenyl)-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide
SMILESO=C(/C=C/c1cc(Br)ccc1F)NC[C@@H]1CCCO1
InChIInChI=1S/C14H15BrFNO2/c15-11-4-5-13(16)10(8-11)3-6-14(18)17-9-12-2-1-7-19-12/h3-6,8,12H,1-2,7,9H2,(H,17,18)/b6-3+/t12-/m0/s1
InChIKeyXWXRGWRLXNDXMK-UXONFWTHSA-N
MW328.18 g/mol
LogP2.90
Rot. Bonds4

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

(E)-3-(5-bromo-2-fluorophenyl)-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide (PubChem CID 7964670) has the molecular formula C14H15BrFNO2 and a molecular weight of 328.18 g/mol. Its IUPAC name is (E)-3-(5-bromo-2-fluorophenyl)-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(5-bromo-2-fluorophenyl)-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide
PubChem CID7964670
Molecular FormulaC14H15BrFNO2
Molecular Weight328.18 g/mol
Exact Mass327.03
IUPAC Name(E)-3-(5-bromo-2-fluorophenyl)-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide
SMILESO=C(/C=C/c1cc(Br)ccc1F)NC[C@@H]1CCCO1
InChIInChI=1S/C14H15BrFNO2/c15-11-4-5-13(16)10(8-11)3-6-14(18)17-9-12-2-1-7-19-12/h3-6,8,12H,1-2,7,9H2,(H,17,18)/b6-3+/t12-/m0/s1
InChIKeyXWXRGWRLXNDXMK-UXONFWTHSA-N
XLogP2.90
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.18
LogP ≤ 52.90
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

Benzamide, N-tetrahydrofurfuryl-3-bromo-
CID 531994
(2E)-2-cyano-3-(4-fluorophenyl)-N-(tetrahydrofuran-2-ylmethyl)prop-2-enamide
CID 5760253
3-phenyl-N-(tetrahydro-2-furanylmethyl)acrylamide
CID 5333373
(E)-3-(4-fluorophenyl)-N-(oxolan-2-ylmethyl)prop-2-enamide
CID 5725197
(E)-2-cyano-3-(4-fluorophenyl)-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide
CID 759900
(Z)-2-cyano-3-(4-fluorophenyl)-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide
CID 759901
(E)-2-cyano-3-(4-fluorophenyl)-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide
CID 759902
(Z)-2-cyano-3-(4-fluorophenyl)-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide
CID 759903
(E)-3-(4-fluorophenyl)-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide
CID 868121
(E)-3-(4-fluorophenyl)-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide
CID 868123
3-(4-fluorophenyl)-N-(oxolan-2-ylmethyl)prop-2-enamide
CID 2862097
2-cyano-3-(4-fluorophenyl)-N-(oxolan-2-ylmethyl)prop-2-enamide
CID 3118599

Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-bromo-2-fluorophenyl)-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide?
The IUPAC name of (E)-3-(5-bromo-2-fluorophenyl)-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide (CID 7964670) is (E)-3-(5-bromo-2-fluorophenyl)-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(5-bromo-2-fluorophenyl)-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide?
The canonical SMILES for (E)-3-(5-bromo-2-fluorophenyl)-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide is O=C(/C=C/c1cc(Br)ccc1F)NC[C@@H]1CCCO1.
What is the InChIKey of (E)-3-(5-bromo-2-fluorophenyl)-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide?
The InChIKey is XWXRGWRLXNDXMK-UXONFWTHSA-N. The full InChI is InChI=1S/C14H15BrFNO2/c15-11-4-5-13(16)10(8-11)3-6-14(18)17-9-12-2-1-7-19-12/h3-6,8,12H,1-2,7,9H2,(H,17,18)/b6-3+/t12-/m0/s1.
What are the key properties of (E)-3-(5-bromo-2-fluorophenyl)-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide?
(E)-3-(5-bromo-2-fluorophenyl)-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide has a molecular weight of 328.18 g/mol, XLogP of 2.90, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-bromo-2-fluorophenyl)-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide is sourced from PubChem (CID 7964670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).