6-chloro-4-fluoro-N-methylcyclohexa-1,3-dien-1-amine

C7H9ClFN — CID 156544247

IUPAC6-chloro-4-fluoro-N-methylcyclohexa-1,3-dien-1-amine
SMILESCNC1=CC=C(F)CC1Cl
InChIInChI=1S/C7H9ClFN/c1-10-7-3-2-5(9)4-6(7)8/h2-3,6,10H,4H2,1H3
InChIKeyPGCZMEZALKRXBM-UHFFFAOYSA-N
MW161.61 g/mol
LogP1.95
Rot. Bonds1

About 6-chloro-4-fluoro-N-methylcyclohexa-1,3-dien-1-amine

6-chloro-4-fluoro-N-methylcyclohexa-1,3-dien-1-amine (PubChem CID 156544247) has the molecular formula C7H9ClFN and a molecular weight of 161.61 g/mol. Its IUPAC name is 6-chloro-4-fluoro-N-methylcyclohexa-1,3-dien-1-amine.

Molecular Properties

Compound Name6-chloro-4-fluoro-N-methylcyclohexa-1,3-dien-1-amine
PubChem CID156544247
Molecular FormulaC7H9ClFN
Molecular Weight161.61 g/mol
Exact Mass161.04
IUPAC Name6-chloro-4-fluoro-N-methylcyclohexa-1,3-dien-1-amine
SMILESCNC1=CC=C(F)CC1Cl
InChIInChI=1S/C7H9ClFN/c1-10-7-3-2-5(9)4-6(7)8/h2-3,6,10H,4H2,1H3
InChIKeyPGCZMEZALKRXBM-UHFFFAOYSA-N
XLogP1.95
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.61
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-fluoro-N-methylcyclohexa-1,3-dien-1-amine?
The IUPAC name of 6-chloro-4-fluoro-N-methylcyclohexa-1,3-dien-1-amine (CID 156544247) is 6-chloro-4-fluoro-N-methylcyclohexa-1,3-dien-1-amine.
What is the SMILES notation for 6-chloro-4-fluoro-N-methylcyclohexa-1,3-dien-1-amine?
The canonical SMILES for 6-chloro-4-fluoro-N-methylcyclohexa-1,3-dien-1-amine is CNC1=CC=C(F)CC1Cl.
What is the InChIKey of 6-chloro-4-fluoro-N-methylcyclohexa-1,3-dien-1-amine?
The InChIKey is PGCZMEZALKRXBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9ClFN/c1-10-7-3-2-5(9)4-6(7)8/h2-3,6,10H,4H2,1H3.
What are the key properties of 6-chloro-4-fluoro-N-methylcyclohexa-1,3-dien-1-amine?
6-chloro-4-fluoro-N-methylcyclohexa-1,3-dien-1-amine has a molecular weight of 161.61 g/mol, XLogP of 1.95, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-fluoro-N-methylcyclohexa-1,3-dien-1-amine is sourced from PubChem (CID 156544247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).