(Z)-3-(5-bromo-2-fluorophenyl)-2-cyano-N-(oxolan-2-ylmethyl)prop-2-enamide

C15H14BrFN2O2 — CID 6214664

IUPAC(Z)-3-(5-bromo-2-fluorophenyl)-2-cyano-N-(oxolan-2-ylmethyl)prop-2-enamide
SMILESN#C/C(=C/c1cc(Br)ccc1F)C(=O)NCC1CCCO1
InChIInChI=1S/C15H14BrFN2O2/c16-12-3-4-14(17)10(7-12)6-11(8-18)15(20)19-9-13-2-1-5-21-13/h3-4,6-7,13H,1-2,5,9H2,(H,19,20)/b11-6-
InChIKeyINKMNZAXPZMYOG-WDZFZDKYSA-N
MW353.19 g/mol
LogP2.79
Rot. Bonds4

About (Z)-3-(5-bromo-2-fluorophenyl)-2-cyano-N-(oxolan-2-ylmethyl)prop-2-enamide

(Z)-3-(5-bromo-2-fluorophenyl)-2-cyano-N-(oxolan-2-ylmethyl)prop-2-enamide (PubChem CID 6214664) has the molecular formula C15H14BrFN2O2 and a molecular weight of 353.19 g/mol. Its IUPAC name is (Z)-3-(5-bromo-2-fluorophenyl)-2-cyano-N-(oxolan-2-ylmethyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-(5-bromo-2-fluorophenyl)-2-cyano-N-(oxolan-2-ylmethyl)prop-2-enamide
PubChem CID6214664
Molecular FormulaC15H14BrFN2O2
Molecular Weight353.19 g/mol
Exact Mass352.02
IUPAC Name(Z)-3-(5-bromo-2-fluorophenyl)-2-cyano-N-(oxolan-2-ylmethyl)prop-2-enamide
SMILESN#C/C(=C/c1cc(Br)ccc1F)C(=O)NCC1CCCO1
InChIInChI=1S/C15H14BrFN2O2/c16-12-3-4-14(17)10(7-12)6-11(8-18)15(20)19-9-13-2-1-5-21-13/h3-4,6-7,13H,1-2,5,9H2,(H,19,20)/b11-6-
InChIKeyINKMNZAXPZMYOG-WDZFZDKYSA-N
XLogP2.79
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.19
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'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
(2E,4E)-2-cyano-4-methyl-N-(oxolan-2-ylmethyl)-5-phenylpenta-2,4-dienamide
CID 57390644
(E)-2-cyano-N-(oxolan-2-ylmethyl)-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 6035683
(Z)-2-cyano-N-(oxolan-2-ylmethyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 5769139
(2E)-2-cyano-N-(tetrahydrofuran-2-ylmethyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 5898106
(E)-2-cyano-N-[[(2R)-oxolan-2-yl]methyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 674854
(Z)-2-cyano-N-[[(2R)-oxolan-2-yl]methyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 674855
(E)-2-cyano-N-[[(2S)-oxolan-2-yl]methyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 674856
(Z)-2-cyano-N-[[(2S)-oxolan-2-yl]methyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 674857
(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

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(5-bromo-2-fluorophenyl)-2-cyano-N-(oxolan-2-ylmethyl)prop-2-enamide?
The IUPAC name of (Z)-3-(5-bromo-2-fluorophenyl)-2-cyano-N-(oxolan-2-ylmethyl)prop-2-enamide (CID 6214664) is (Z)-3-(5-bromo-2-fluorophenyl)-2-cyano-N-(oxolan-2-ylmethyl)prop-2-enamide.
What is the SMILES notation for (Z)-3-(5-bromo-2-fluorophenyl)-2-cyano-N-(oxolan-2-ylmethyl)prop-2-enamide?
The canonical SMILES for (Z)-3-(5-bromo-2-fluorophenyl)-2-cyano-N-(oxolan-2-ylmethyl)prop-2-enamide is N#C/C(=C/c1cc(Br)ccc1F)C(=O)NCC1CCCO1.
What is the InChIKey of (Z)-3-(5-bromo-2-fluorophenyl)-2-cyano-N-(oxolan-2-ylmethyl)prop-2-enamide?
The InChIKey is INKMNZAXPZMYOG-WDZFZDKYSA-N. The full InChI is InChI=1S/C15H14BrFN2O2/c16-12-3-4-14(17)10(7-12)6-11(8-18)15(20)19-9-13-2-1-5-21-13/h3-4,6-7,13H,1-2,5,9H2,(H,19,20)/b11-6-.
What are the key properties of (Z)-3-(5-bromo-2-fluorophenyl)-2-cyano-N-(oxolan-2-ylmethyl)prop-2-enamide?
(Z)-3-(5-bromo-2-fluorophenyl)-2-cyano-N-(oxolan-2-ylmethyl)prop-2-enamide has a molecular weight of 353.19 g/mol, XLogP of 2.79, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(5-bromo-2-fluorophenyl)-2-cyano-N-(oxolan-2-ylmethyl)prop-2-enamide is sourced from PubChem (CID 6214664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).