3-[(4-fluorocyclohepta-1,2,3,5-tetraen-1-yl)methyl]-4-iminobutan-2-one

C12H12FNO — CID 91003107

IUPAC3-[(4-fluorocyclohepta-1,2,3,5-tetraen-1-yl)methyl]-4-iminobutan-2-one
SMILES[H]/N=C/C(CC1=C=C=C(F)C=CC1)C(C)=O
InChIInChI=1S/C12H12FNO/c1-9(15)11(8-14)7-10-3-2-4-12(13)6-5-10/h2,4,8,11,14H,3,7H2,1H3/b14-8+
InChIKeyJBFFUEAFNDIEAM-RIYZIHGNSA-N
MW205.23 g/mol
LogP2.72
Rot. Bonds4

About 3-[(4-fluorocyclohepta-1,2,3,5-tetraen-1-yl)methyl]-4-iminobutan-2-one

3-[(4-fluorocyclohepta-1,2,3,5-tetraen-1-yl)methyl]-4-iminobutan-2-one (PubChem CID 91003107) has the molecular formula C12H12FNO and a molecular weight of 205.23 g/mol. Its IUPAC name is 3-[(4-fluorocyclohepta-1,2,3,5-tetraen-1-yl)methyl]-4-iminobutan-2-one.

Molecular Properties

Compound Name3-[(4-fluorocyclohepta-1,2,3,5-tetraen-1-yl)methyl]-4-iminobutan-2-one
PubChem CID91003107
Molecular FormulaC12H12FNO
Molecular Weight205.23 g/mol
Exact Mass205.09
IUPAC Name3-[(4-fluorocyclohepta-1,2,3,5-tetraen-1-yl)methyl]-4-iminobutan-2-one
SMILES[H]/N=C/C(CC1=C=C=C(F)C=CC1)C(C)=O
InChIInChI=1S/C12H12FNO/c1-9(15)11(8-14)7-10-3-2-4-12(13)6-5-10/h2,4,8,11,14H,3,7H2,1H3/b14-8+
InChIKeyJBFFUEAFNDIEAM-RIYZIHGNSA-N
XLogP2.72
TPSA40.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.23
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 3-[(4-fluorocyclohepta-1,2,3,5-tetraen-1-yl)methyl]-4-iminobutan-2-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 3-[(4-fluorocyclohepta-1,2,3,5-tetraen-1-yl)methyl]-4-iminobutan-2-one?
The IUPAC name of 3-[(4-fluorocyclohepta-1,2,3,5-tetraen-1-yl)methyl]-4-iminobutan-2-one (CID 91003107) is 3-[(4-fluorocyclohepta-1,2,3,5-tetraen-1-yl)methyl]-4-iminobutan-2-one.
What is the SMILES notation for 3-[(4-fluorocyclohepta-1,2,3,5-tetraen-1-yl)methyl]-4-iminobutan-2-one?
The canonical SMILES for 3-[(4-fluorocyclohepta-1,2,3,5-tetraen-1-yl)methyl]-4-iminobutan-2-one is [H]/N=C/C(CC1=C=C=C(F)C=CC1)C(C)=O.
What is the InChIKey of 3-[(4-fluorocyclohepta-1,2,3,5-tetraen-1-yl)methyl]-4-iminobutan-2-one?
The InChIKey is JBFFUEAFNDIEAM-RIYZIHGNSA-N. The full InChI is InChI=1S/C12H12FNO/c1-9(15)11(8-14)7-10-3-2-4-12(13)6-5-10/h2,4,8,11,14H,3,7H2,1H3/b14-8+.
What are the key properties of 3-[(4-fluorocyclohepta-1,2,3,5-tetraen-1-yl)methyl]-4-iminobutan-2-one?
3-[(4-fluorocyclohepta-1,2,3,5-tetraen-1-yl)methyl]-4-iminobutan-2-one has a molecular weight of 205.23 g/mol, XLogP of 2.72, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluorocyclohepta-1,2,3,5-tetraen-1-yl)methyl]-4-iminobutan-2-one is sourced from PubChem (CID 91003107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).