N-[(2-bromo-5-fluorophenyl)methyl]-N-methylbut-2-ynamide

C12H11BrFNO — CID 135085705

IUPACN-[(2-bromo-5-fluorophenyl)methyl]-N-methylbut-2-ynamide
SMILESCC#CC(=O)N(C)Cc1cc(F)ccc1Br
InChIInChI=1S/C12H11BrFNO/c1-3-4-12(16)15(2)8-9-7-10(14)5-6-11(9)13/h5-7H,8H2,1-2H3
InChIKeyWMLCYRWQOMWYET-UHFFFAOYSA-N
MW284.13 g/mol
LogP2.57
Rot. Bonds2

About N-[(2-bromo-5-fluorophenyl)methyl]-N-methylbut-2-ynamide

N-[(2-bromo-5-fluorophenyl)methyl]-N-methylbut-2-ynamide (PubChem CID 135085705) has the molecular formula C12H11BrFNO and a molecular weight of 284.13 g/mol. Its IUPAC name is N-[(2-bromo-5-fluorophenyl)methyl]-N-methylbut-2-ynamide.

Molecular Properties

Compound NameN-[(2-bromo-5-fluorophenyl)methyl]-N-methylbut-2-ynamide
PubChem CID135085705
Molecular FormulaC12H11BrFNO
Molecular Weight284.13 g/mol
Exact Mass283.00
IUPAC NameN-[(2-bromo-5-fluorophenyl)methyl]-N-methylbut-2-ynamide
SMILESCC#CC(=O)N(C)Cc1cc(F)ccc1Br
InChIInChI=1S/C12H11BrFNO/c1-3-4-12(16)15(2)8-9-7-10(14)5-6-11(9)13/h5-7H,8H2,1-2H3
InChIKeyWMLCYRWQOMWYET-UHFFFAOYSA-N
XLogP2.57
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.13
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2-bromo-5-fluorophenyl)methyl]-N-methylbut-2-ynamide?
The IUPAC name of N-[(2-bromo-5-fluorophenyl)methyl]-N-methylbut-2-ynamide (CID 135085705) is N-[(2-bromo-5-fluorophenyl)methyl]-N-methylbut-2-ynamide.
What is the SMILES notation for N-[(2-bromo-5-fluorophenyl)methyl]-N-methylbut-2-ynamide?
The canonical SMILES for N-[(2-bromo-5-fluorophenyl)methyl]-N-methylbut-2-ynamide is CC#CC(=O)N(C)Cc1cc(F)ccc1Br.
What is the InChIKey of N-[(2-bromo-5-fluorophenyl)methyl]-N-methylbut-2-ynamide?
The InChIKey is WMLCYRWQOMWYET-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrFNO/c1-3-4-12(16)15(2)8-9-7-10(14)5-6-11(9)13/h5-7H,8H2,1-2H3.
What are the key properties of N-[(2-bromo-5-fluorophenyl)methyl]-N-methylbut-2-ynamide?
N-[(2-bromo-5-fluorophenyl)methyl]-N-methylbut-2-ynamide has a molecular weight of 284.13 g/mol, XLogP of 2.57, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromo-5-fluorophenyl)methyl]-N-methylbut-2-ynamide is sourced from PubChem (CID 135085705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).