2-bromo-N-[(1Z)-buta-1,3-dienyl]-N-[(4-fluorocyclohepta-2,4,6-trien-1-yl)methyl]acetamide

C14H15BrFNO — CID 143815672

IUPAC2-bromo-N-[(1Z)-buta-1,3-dienyl]-N-[(4-fluorocyclohepta-2,4,6-trien-1-yl)methyl]acetamide
SMILESC=C/C=C\N(CC1C=CC=C(F)C=C1)C(=O)CBr
InChIInChI=1S/C14H15BrFNO/c1-2-3-9-17(14(18)10-15)11-12-5-4-6-13(16)8-7-12/h2-9,12H,1,10-11H2/b9-3-
InChIKeyRHMAVSSKDNBQCV-OQFOIZHKSA-N
MW312.18 g/mol
LogP3.51
Rot. Bonds5

About 2-bromo-N-[(1Z)-buta-1,3-dienyl]-N-[(4-fluorocyclohepta-2,4,6-trien-1-yl)methyl]acetamide

2-bromo-N-[(1Z)-buta-1,3-dienyl]-N-[(4-fluorocyclohepta-2,4,6-trien-1-yl)methyl]acetamide (PubChem CID 143815672) has the molecular formula C14H15BrFNO and a molecular weight of 312.18 g/mol. Its IUPAC name is 2-bromo-N-[(1Z)-buta-1,3-dienyl]-N-[(4-fluorocyclohepta-2,4,6-trien-1-yl)methyl]acetamide.

Molecular Properties

Compound Name2-bromo-N-[(1Z)-buta-1,3-dienyl]-N-[(4-fluorocyclohepta-2,4,6-trien-1-yl)methyl]acetamide
PubChem CID143815672
Molecular FormulaC14H15BrFNO
Molecular Weight312.18 g/mol
Exact Mass311.03
IUPAC Name2-bromo-N-[(1Z)-buta-1,3-dienyl]-N-[(4-fluorocyclohepta-2,4,6-trien-1-yl)methyl]acetamide
SMILESC=C/C=C\N(CC1C=CC=C(F)C=C1)C(=O)CBr
InChIInChI=1S/C14H15BrFNO/c1-2-3-9-17(14(18)10-15)11-12-5-4-6-13(16)8-7-12/h2-9,12H,1,10-11H2/b9-3-
InChIKeyRHMAVSSKDNBQCV-OQFOIZHKSA-N
XLogP3.51
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.18
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-bromo-N-[(1Z)-buta-1,3-dienyl]-N-[(4-fluorocyclohepta-2,4,6-trien-1-yl)methyl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[(1Z)-buta-1,3-dienyl]-N-[(4-fluorocyclohepta-2,4,6-trien-1-yl)methyl]acetamide?
The IUPAC name of 2-bromo-N-[(1Z)-buta-1,3-dienyl]-N-[(4-fluorocyclohepta-2,4,6-trien-1-yl)methyl]acetamide (CID 143815672) is 2-bromo-N-[(1Z)-buta-1,3-dienyl]-N-[(4-fluorocyclohepta-2,4,6-trien-1-yl)methyl]acetamide.
What is the SMILES notation for 2-bromo-N-[(1Z)-buta-1,3-dienyl]-N-[(4-fluorocyclohepta-2,4,6-trien-1-yl)methyl]acetamide?
The canonical SMILES for 2-bromo-N-[(1Z)-buta-1,3-dienyl]-N-[(4-fluorocyclohepta-2,4,6-trien-1-yl)methyl]acetamide is C=C/C=C\N(CC1C=CC=C(F)C=C1)C(=O)CBr.
What is the InChIKey of 2-bromo-N-[(1Z)-buta-1,3-dienyl]-N-[(4-fluorocyclohepta-2,4,6-trien-1-yl)methyl]acetamide?
The InChIKey is RHMAVSSKDNBQCV-OQFOIZHKSA-N. The full InChI is InChI=1S/C14H15BrFNO/c1-2-3-9-17(14(18)10-15)11-12-5-4-6-13(16)8-7-12/h2-9,12H,1,10-11H2/b9-3-.
What are the key properties of 2-bromo-N-[(1Z)-buta-1,3-dienyl]-N-[(4-fluorocyclohepta-2,4,6-trien-1-yl)methyl]acetamide?
2-bromo-N-[(1Z)-buta-1,3-dienyl]-N-[(4-fluorocyclohepta-2,4,6-trien-1-yl)methyl]acetamide has a molecular weight of 312.18 g/mol, XLogP of 3.51, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[(1Z)-buta-1,3-dienyl]-N-[(4-fluorocyclohepta-2,4,6-trien-1-yl)methyl]acetamide is sourced from PubChem (CID 143815672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).