N-(4-bromo-5-chloro-3-fluorocyclohexa-1,5-dien-1-yl)acetamide

C8H8BrClFNO — CID 134470461

IUPACN-(4-bromo-5-chloro-3-fluorocyclohexa-1,5-dien-1-yl)acetamide
SMILESCC(=O)NC1=CC(F)C(Br)C(Cl)=C1
InChIInChI=1S/C8H8BrClFNO/c1-4(13)12-5-2-6(10)8(9)7(11)3-5/h2-3,7-8H,1H3,(H,12,13)
InChIKeyHRDSKLDOGMQAAE-UHFFFAOYSA-N
MW268.51 g/mol
LogP2.24
Rot. Bonds1

About N-(4-bromo-5-chloro-3-fluorocyclohexa-1,5-dien-1-yl)acetamide

N-(4-bromo-5-chloro-3-fluorocyclohexa-1,5-dien-1-yl)acetamide (PubChem CID 134470461) has the molecular formula C8H8BrClFNO and a molecular weight of 268.51 g/mol. Its IUPAC name is N-(4-bromo-5-chloro-3-fluorocyclohexa-1,5-dien-1-yl)acetamide.

Molecular Properties

Compound NameN-(4-bromo-5-chloro-3-fluorocyclohexa-1,5-dien-1-yl)acetamide
PubChem CID134470461
Molecular FormulaC8H8BrClFNO
Molecular Weight268.51 g/mol
Exact Mass266.95
IUPAC NameN-(4-bromo-5-chloro-3-fluorocyclohexa-1,5-dien-1-yl)acetamide
SMILESCC(=O)NC1=CC(F)C(Br)C(Cl)=C1
InChIInChI=1S/C8H8BrClFNO/c1-4(13)12-5-2-6(10)8(9)7(11)3-5/h2-3,7-8H,1H3,(H,12,13)
InChIKeyHRDSKLDOGMQAAE-UHFFFAOYSA-N
XLogP2.24
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.51
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-5-chloro-3-fluorocyclohexa-1,5-dien-1-yl)acetamide?
The IUPAC name of N-(4-bromo-5-chloro-3-fluorocyclohexa-1,5-dien-1-yl)acetamide (CID 134470461) is N-(4-bromo-5-chloro-3-fluorocyclohexa-1,5-dien-1-yl)acetamide.
What is the SMILES notation for N-(4-bromo-5-chloro-3-fluorocyclohexa-1,5-dien-1-yl)acetamide?
The canonical SMILES for N-(4-bromo-5-chloro-3-fluorocyclohexa-1,5-dien-1-yl)acetamide is CC(=O)NC1=CC(F)C(Br)C(Cl)=C1.
What is the InChIKey of N-(4-bromo-5-chloro-3-fluorocyclohexa-1,5-dien-1-yl)acetamide?
The InChIKey is HRDSKLDOGMQAAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BrClFNO/c1-4(13)12-5-2-6(10)8(9)7(11)3-5/h2-3,7-8H,1H3,(H,12,13).
What are the key properties of N-(4-bromo-5-chloro-3-fluorocyclohexa-1,5-dien-1-yl)acetamide?
N-(4-bromo-5-chloro-3-fluorocyclohexa-1,5-dien-1-yl)acetamide has a molecular weight of 268.51 g/mol, XLogP of 2.24, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-5-chloro-3-fluorocyclohexa-1,5-dien-1-yl)acetamide is sourced from PubChem (CID 134470461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).