2-[(4-bromo-2-fluoroanilino)methylidene]cycloheptan-1-one

C14H15BrFNO — CID 3951022

IUPAC2-[(4-bromo-2-fluoroanilino)methylidene]cycloheptan-1-one
SMILESO=C1CCCCCC1=CNc1ccc(Br)cc1F
InChIInChI=1S/C14H15BrFNO/c15-11-6-7-13(12(16)8-11)17-9-10-4-2-1-3-5-14(10)18/h6-9,17H,1-5H2
InChIKeyOBZVPATZAIWSTA-UHFFFAOYSA-N
MW312.18 g/mol
LogP4.42
Rot. Bonds2

About 2-[(4-bromo-2-fluoroanilino)methylidene]cycloheptan-1-one

2-[(4-bromo-2-fluoroanilino)methylidene]cycloheptan-1-one (PubChem CID 3951022) has the molecular formula C14H15BrFNO and a molecular weight of 312.18 g/mol. Its IUPAC name is 2-[(4-bromo-2-fluoroanilino)methylidene]cycloheptan-1-one.

Molecular Properties

Compound Name2-[(4-bromo-2-fluoroanilino)methylidene]cycloheptan-1-one
PubChem CID3951022
Molecular FormulaC14H15BrFNO
Molecular Weight312.18 g/mol
Exact Mass311.03
IUPAC Name2-[(4-bromo-2-fluoroanilino)methylidene]cycloheptan-1-one
SMILESO=C1CCCCCC1=CNc1ccc(Br)cc1F
InChIInChI=1S/C14H15BrFNO/c15-11-6-7-13(12(16)8-11)17-9-10-4-2-1-3-5-14(10)18/h6-9,17H,1-5H2
InChIKeyOBZVPATZAIWSTA-UHFFFAOYSA-N
XLogP4.42
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.18
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-[(4-bromo-2-fluoroanilino)methylidene]cycloheptan-1-one 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-[(4-bromo-2-fluoroanilino)methylidene]cycloheptan-1-one?
The IUPAC name of 2-[(4-bromo-2-fluoroanilino)methylidene]cycloheptan-1-one (CID 3951022) is 2-[(4-bromo-2-fluoroanilino)methylidene]cycloheptan-1-one.
What is the SMILES notation for 2-[(4-bromo-2-fluoroanilino)methylidene]cycloheptan-1-one?
The canonical SMILES for 2-[(4-bromo-2-fluoroanilino)methylidene]cycloheptan-1-one is O=C1CCCCCC1=CNc1ccc(Br)cc1F.
What is the InChIKey of 2-[(4-bromo-2-fluoroanilino)methylidene]cycloheptan-1-one?
The InChIKey is OBZVPATZAIWSTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrFNO/c15-11-6-7-13(12(16)8-11)17-9-10-4-2-1-3-5-14(10)18/h6-9,17H,1-5H2.
What are the key properties of 2-[(4-bromo-2-fluoroanilino)methylidene]cycloheptan-1-one?
2-[(4-bromo-2-fluoroanilino)methylidene]cycloheptan-1-one has a molecular weight of 312.18 g/mol, XLogP of 4.42, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromo-2-fluoroanilino)methylidene]cycloheptan-1-one is sourced from PubChem (CID 3951022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).