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

C8H11ClFN — CID 89049593

IUPAC1-(3-chloro-4-fluorocyclohexa-1,5-dien-1-yl)-N-methylmethanamine
SMILESCNCC1=CC(Cl)C(F)C=C1
InChIInChI=1S/C8H11ClFN/c1-11-5-6-2-3-8(10)7(9)4-6/h2-4,7-8,11H,5H2,1H3
InChIKeyZSDUAIWRVFSKAU-UHFFFAOYSA-N
MW175.63 g/mol
LogP1.65
Rot. Bonds2

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

1-(3-chloro-4-fluorocyclohexa-1,5-dien-1-yl)-N-methylmethanamine (PubChem CID 89049593) has the molecular formula C8H11ClFN and a molecular weight of 175.63 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorocyclohexa-1,5-dien-1-yl)-N-methylmethanamine.

Molecular Properties

Compound Name1-(3-chloro-4-fluorocyclohexa-1,5-dien-1-yl)-N-methylmethanamine
PubChem CID89049593
Molecular FormulaC8H11ClFN
Molecular Weight175.63 g/mol
Exact Mass175.06
IUPAC Name1-(3-chloro-4-fluorocyclohexa-1,5-dien-1-yl)-N-methylmethanamine
SMILESCNCC1=CC(Cl)C(F)C=C1
InChIInChI=1S/C8H11ClFN/c1-11-5-6-2-3-8(10)7(9)4-6/h2-4,7-8,11H,5H2,1H3
InChIKeyZSDUAIWRVFSKAU-UHFFFAOYSA-N
XLogP1.65
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.63
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-(3-chloro-4-fluorocyclohexa-1,5-dien-1-yl)-N-methylmethanamine 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 1-(3-chloro-4-fluorocyclohexa-1,5-dien-1-yl)-N-methylmethanamine?
The IUPAC name of 1-(3-chloro-4-fluorocyclohexa-1,5-dien-1-yl)-N-methylmethanamine (CID 89049593) is 1-(3-chloro-4-fluorocyclohexa-1,5-dien-1-yl)-N-methylmethanamine.
What is the SMILES notation for 1-(3-chloro-4-fluorocyclohexa-1,5-dien-1-yl)-N-methylmethanamine?
The canonical SMILES for 1-(3-chloro-4-fluorocyclohexa-1,5-dien-1-yl)-N-methylmethanamine is CNCC1=CC(Cl)C(F)C=C1.
What is the InChIKey of 1-(3-chloro-4-fluorocyclohexa-1,5-dien-1-yl)-N-methylmethanamine?
The InChIKey is ZSDUAIWRVFSKAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11ClFN/c1-11-5-6-2-3-8(10)7(9)4-6/h2-4,7-8,11H,5H2,1H3.
What are the key properties of 1-(3-chloro-4-fluorocyclohexa-1,5-dien-1-yl)-N-methylmethanamine?
1-(3-chloro-4-fluorocyclohexa-1,5-dien-1-yl)-N-methylmethanamine has a molecular weight of 175.63 g/mol, XLogP of 1.65, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-fluorocyclohexa-1,5-dien-1-yl)-N-methylmethanamine is sourced from PubChem (CID 89049593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).