N-(2-bromo-5-fluorocyclohexa-1,5-dien-1-yl)acetamide;methanamine

C9H14BrFN2O — CID 143838665

IUPACN-(2-bromo-5-fluorocyclohexa-1,5-dien-1-yl)acetamide;methanamine
SMILESCC(=O)NC1=C(Br)CCC(F)=C1.CN
InChIInChI=1S/C8H9BrFNO.CH5N/c1-5(12)11-8-4-6(10)2-3-7(8)9;1-2/h4H,2-3H2,1H3,(H,11,12);2H2,1H3
InChIKeyXBKXYIYGKYPJAD-UHFFFAOYSA-N
MW265.13 g/mol
LogP1.95
Rot. Bonds1

About N-(2-bromo-5-fluorocyclohexa-1,5-dien-1-yl)acetamide;methanamine

N-(2-bromo-5-fluorocyclohexa-1,5-dien-1-yl)acetamide;methanamine (PubChem CID 143838665) has the molecular formula C9H14BrFN2O and a molecular weight of 265.13 g/mol. Its IUPAC name is N-(2-bromo-5-fluorocyclohexa-1,5-dien-1-yl)acetamide;methanamine.

Molecular Properties

Compound NameN-(2-bromo-5-fluorocyclohexa-1,5-dien-1-yl)acetamide;methanamine
PubChem CID143838665
Molecular FormulaC9H14BrFN2O
Molecular Weight265.13 g/mol
Exact Mass264.03
IUPAC NameN-(2-bromo-5-fluorocyclohexa-1,5-dien-1-yl)acetamide;methanamine
SMILESCC(=O)NC1=C(Br)CCC(F)=C1.CN
InChIInChI=1S/C8H9BrFNO.CH5N/c1-5(12)11-8-4-6(10)2-3-7(8)9;1-2/h4H,2-3H2,1H3,(H,11,12);2H2,1H3
InChIKeyXBKXYIYGKYPJAD-UHFFFAOYSA-N
XLogP1.95
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.13
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-5-fluorocyclohexa-1,5-dien-1-yl)acetamide;methanamine?
The IUPAC name of N-(2-bromo-5-fluorocyclohexa-1,5-dien-1-yl)acetamide;methanamine (CID 143838665) is N-(2-bromo-5-fluorocyclohexa-1,5-dien-1-yl)acetamide;methanamine.
What is the SMILES notation for N-(2-bromo-5-fluorocyclohexa-1,5-dien-1-yl)acetamide;methanamine?
The canonical SMILES for N-(2-bromo-5-fluorocyclohexa-1,5-dien-1-yl)acetamide;methanamine is CC(=O)NC1=C(Br)CCC(F)=C1.CN.
What is the InChIKey of N-(2-bromo-5-fluorocyclohexa-1,5-dien-1-yl)acetamide;methanamine?
The InChIKey is XBKXYIYGKYPJAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BrFNO.CH5N/c1-5(12)11-8-4-6(10)2-3-7(8)9;1-2/h4H,2-3H2,1H3,(H,11,12);2H2,1H3.
What are the key properties of N-(2-bromo-5-fluorocyclohexa-1,5-dien-1-yl)acetamide;methanamine?
N-(2-bromo-5-fluorocyclohexa-1,5-dien-1-yl)acetamide;methanamine has a molecular weight of 265.13 g/mol, XLogP of 1.95, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-5-fluorocyclohexa-1,5-dien-1-yl)acetamide;methanamine is sourced from PubChem (CID 143838665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).