N-[(3-bromo-4-fluorophenyl)methyl]-3-hydroxy-N-methylbut-3-enamide

C12H13BrFNO2 — CID 141046461

IUPACN-[(3-bromo-4-fluorophenyl)methyl]-3-hydroxy-N-methylbut-3-enamide
SMILESC=C(O)CC(=O)N(C)Cc1ccc(F)c(Br)c1
InChIInChI=1S/C12H13BrFNO2/c1-8(16)5-12(17)15(2)7-9-3-4-11(14)10(13)6-9/h3-4,6,16H,1,5,7H2,2H3
InChIKeyWKTOACLKSAZJLZ-UHFFFAOYSA-N
MW302.14 g/mol
LogP3.01
Rot. Bonds4

About N-[(3-bromo-4-fluorophenyl)methyl]-3-hydroxy-N-methylbut-3-enamide

N-[(3-bromo-4-fluorophenyl)methyl]-3-hydroxy-N-methylbut-3-enamide (PubChem CID 141046461) has the molecular formula C12H13BrFNO2 and a molecular weight of 302.14 g/mol. Its IUPAC name is N-[(3-bromo-4-fluorophenyl)methyl]-3-hydroxy-N-methylbut-3-enamide.

Molecular Properties

Compound NameN-[(3-bromo-4-fluorophenyl)methyl]-3-hydroxy-N-methylbut-3-enamide
PubChem CID141046461
Molecular FormulaC12H13BrFNO2
Molecular Weight302.14 g/mol
Exact Mass301.01
IUPAC NameN-[(3-bromo-4-fluorophenyl)methyl]-3-hydroxy-N-methylbut-3-enamide
SMILESC=C(O)CC(=O)N(C)Cc1ccc(F)c(Br)c1
InChIInChI=1S/C12H13BrFNO2/c1-8(16)5-12(17)15(2)7-9-3-4-11(14)10(13)6-9/h3-4,6,16H,1,5,7H2,2H3
InChIKeyWKTOACLKSAZJLZ-UHFFFAOYSA-N
XLogP3.01
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.14
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-4-fluorophenyl)methyl]-3-hydroxy-N-methylbut-3-enamide?
The IUPAC name of N-[(3-bromo-4-fluorophenyl)methyl]-3-hydroxy-N-methylbut-3-enamide (CID 141046461) is N-[(3-bromo-4-fluorophenyl)methyl]-3-hydroxy-N-methylbut-3-enamide.
What is the SMILES notation for N-[(3-bromo-4-fluorophenyl)methyl]-3-hydroxy-N-methylbut-3-enamide?
The canonical SMILES for N-[(3-bromo-4-fluorophenyl)methyl]-3-hydroxy-N-methylbut-3-enamide is C=C(O)CC(=O)N(C)Cc1ccc(F)c(Br)c1.
What is the InChIKey of N-[(3-bromo-4-fluorophenyl)methyl]-3-hydroxy-N-methylbut-3-enamide?
The InChIKey is WKTOACLKSAZJLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrFNO2/c1-8(16)5-12(17)15(2)7-9-3-4-11(14)10(13)6-9/h3-4,6,16H,1,5,7H2,2H3.
What are the key properties of N-[(3-bromo-4-fluorophenyl)methyl]-3-hydroxy-N-methylbut-3-enamide?
N-[(3-bromo-4-fluorophenyl)methyl]-3-hydroxy-N-methylbut-3-enamide has a molecular weight of 302.14 g/mol, XLogP of 3.01, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-4-fluorophenyl)methyl]-3-hydroxy-N-methylbut-3-enamide is sourced from PubChem (CID 141046461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).