4-cyclohexa-1,5-dien-1-yl-4-iminobutanoyl fluoride

C10H12FNO — CID 143182883

IUPAC4-cyclohexa-1,5-dien-1-yl-4-iminobutanoyl fluoride
SMILES[H]/N=C(\CCC(=O)F)C1=CCCC=C1
InChIInChI=1S/C10H12FNO/c11-10(13)7-6-9(12)8-4-2-1-3-5-8/h2,4-5,12H,1,3,6-7H2/b12-9+
InChIKeyZZXGZUGVKIAQGQ-FMIVXFBMSA-N
MW181.21 g/mol
LogP2.56
Rot. Bonds4

About 4-cyclohexa-1,5-dien-1-yl-4-iminobutanoyl fluoride

4-cyclohexa-1,5-dien-1-yl-4-iminobutanoyl fluoride (PubChem CID 143182883) has the molecular formula C10H12FNO and a molecular weight of 181.21 g/mol. Its IUPAC name is 4-cyclohexa-1,5-dien-1-yl-4-iminobutanoyl fluoride.

Molecular Properties

Compound Name4-cyclohexa-1,5-dien-1-yl-4-iminobutanoyl fluoride
PubChem CID143182883
Molecular FormulaC10H12FNO
Molecular Weight181.21 g/mol
Exact Mass181.09
IUPAC Name4-cyclohexa-1,5-dien-1-yl-4-iminobutanoyl fluoride
SMILES[H]/N=C(\CCC(=O)F)C1=CCCC=C1
InChIInChI=1S/C10H12FNO/c11-10(13)7-6-9(12)8-4-2-1-3-5-8/h2,4-5,12H,1,3,6-7H2/b12-9+
InChIKeyZZXGZUGVKIAQGQ-FMIVXFBMSA-N
XLogP2.56
TPSA40.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.21
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-cyclohexa-1,5-dien-1-yl-4-iminobutanoyl fluoride with MolForge

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

Launch Full Analysis

Related Compounds

2-(6-Iminocyclohexa-2,4-dien-1-ylidene)cyclohexan-1-one
CID 90755764
3-Imino-2-(prop-2-en-1-ylidene)cyclohexan-1-one
CID 71427208
(2Z)-3-imino-2-prop-2-enylidenecyclohexan-1-one
CID 102348765
(2E)-3-imino-2-prop-2-enylidenecyclohexan-1-one
CID 131863423
(Z)-3-imino-5-methylideneoct-6-en-2-one
CID 145093203

Frequently Asked Questions

What is the IUPAC name of 4-cyclohexa-1,5-dien-1-yl-4-iminobutanoyl fluoride?
The IUPAC name of 4-cyclohexa-1,5-dien-1-yl-4-iminobutanoyl fluoride (CID 143182883) is 4-cyclohexa-1,5-dien-1-yl-4-iminobutanoyl fluoride.
What is the SMILES notation for 4-cyclohexa-1,5-dien-1-yl-4-iminobutanoyl fluoride?
The canonical SMILES for 4-cyclohexa-1,5-dien-1-yl-4-iminobutanoyl fluoride is [H]/N=C(\CCC(=O)F)C1=CCCC=C1.
What is the InChIKey of 4-cyclohexa-1,5-dien-1-yl-4-iminobutanoyl fluoride?
The InChIKey is ZZXGZUGVKIAQGQ-FMIVXFBMSA-N. The full InChI is InChI=1S/C10H12FNO/c11-10(13)7-6-9(12)8-4-2-1-3-5-8/h2,4-5,12H,1,3,6-7H2/b12-9+.
What are the key properties of 4-cyclohexa-1,5-dien-1-yl-4-iminobutanoyl fluoride?
4-cyclohexa-1,5-dien-1-yl-4-iminobutanoyl fluoride has a molecular weight of 181.21 g/mol, XLogP of 2.56, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclohexa-1,5-dien-1-yl-4-iminobutanoyl fluoride is sourced from PubChem (CID 143182883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).