N-[(2-bromo-6-fluorocyclohexa-1,5-dien-1-yl)methyl]acetamide

C9H11BrFNO — CID 154686311

IUPACN-[(2-bromo-6-fluorocyclohexa-1,5-dien-1-yl)methyl]acetamide
SMILESCC(=O)NCC1=C(Br)CCC=C1F
InChIInChI=1S/C9H11BrFNO/c1-6(13)12-5-7-8(10)3-2-4-9(7)11/h4H,2-3,5H2,1H3,(H,12,13)
InChIKeyBJGRYNZTGHWHKO-UHFFFAOYSA-N
MW248.09 g/mol
LogP2.42
Rot. Bonds2

About N-[(2-bromo-6-fluorocyclohexa-1,5-dien-1-yl)methyl]acetamide

N-[(2-bromo-6-fluorocyclohexa-1,5-dien-1-yl)methyl]acetamide (PubChem CID 154686311) has the molecular formula C9H11BrFNO and a molecular weight of 248.09 g/mol. Its IUPAC name is N-[(2-bromo-6-fluorocyclohexa-1,5-dien-1-yl)methyl]acetamide.

Molecular Properties

Compound NameN-[(2-bromo-6-fluorocyclohexa-1,5-dien-1-yl)methyl]acetamide
PubChem CID154686311
Molecular FormulaC9H11BrFNO
Molecular Weight248.09 g/mol
Exact Mass247.00
IUPAC NameN-[(2-bromo-6-fluorocyclohexa-1,5-dien-1-yl)methyl]acetamide
SMILESCC(=O)NCC1=C(Br)CCC=C1F
InChIInChI=1S/C9H11BrFNO/c1-6(13)12-5-7-8(10)3-2-4-9(7)11/h4H,2-3,5H2,1H3,(H,12,13)
InChIKeyBJGRYNZTGHWHKO-UHFFFAOYSA-N
XLogP2.42
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.09
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of N-[(2-bromo-6-fluorocyclohexa-1,5-dien-1-yl)methyl]acetamide?
The IUPAC name of N-[(2-bromo-6-fluorocyclohexa-1,5-dien-1-yl)methyl]acetamide (CID 154686311) is N-[(2-bromo-6-fluorocyclohexa-1,5-dien-1-yl)methyl]acetamide.
What is the SMILES notation for N-[(2-bromo-6-fluorocyclohexa-1,5-dien-1-yl)methyl]acetamide?
The canonical SMILES for N-[(2-bromo-6-fluorocyclohexa-1,5-dien-1-yl)methyl]acetamide is CC(=O)NCC1=C(Br)CCC=C1F.
What is the InChIKey of N-[(2-bromo-6-fluorocyclohexa-1,5-dien-1-yl)methyl]acetamide?
The InChIKey is BJGRYNZTGHWHKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrFNO/c1-6(13)12-5-7-8(10)3-2-4-9(7)11/h4H,2-3,5H2,1H3,(H,12,13).
What are the key properties of N-[(2-bromo-6-fluorocyclohexa-1,5-dien-1-yl)methyl]acetamide?
N-[(2-bromo-6-fluorocyclohexa-1,5-dien-1-yl)methyl]acetamide has a molecular weight of 248.09 g/mol, XLogP of 2.42, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromo-6-fluorocyclohexa-1,5-dien-1-yl)methyl]acetamide is sourced from PubChem (CID 154686311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).