4-chloro-5-fluorocyclohexa-1,5-dien-1-amine

C6H7ClFN — CID 163714211

IUPAC4-chloro-5-fluorocyclohexa-1,5-dien-1-amine
SMILESNC1=CCC(Cl)C(F)=C1
InChIInChI=1S/C6H7ClFN/c7-5-2-1-4(9)3-6(5)8/h1,3,5H,2,9H2
InChIKeyKLXPSMHBXJAQTM-UHFFFAOYSA-N
MW147.58 g/mol
LogP1.69
Rot. Bonds

About 4-chloro-5-fluorocyclohexa-1,5-dien-1-amine

4-chloro-5-fluorocyclohexa-1,5-dien-1-amine (PubChem CID 163714211) has the molecular formula C6H7ClFN and a molecular weight of 147.58 g/mol. Its IUPAC name is 4-chloro-5-fluorocyclohexa-1,5-dien-1-amine.

Molecular Properties

Compound Name4-chloro-5-fluorocyclohexa-1,5-dien-1-amine
PubChem CID163714211
Molecular FormulaC6H7ClFN
Molecular Weight147.58 g/mol
Exact Mass147.03
IUPAC Name4-chloro-5-fluorocyclohexa-1,5-dien-1-amine
SMILESNC1=CCC(Cl)C(F)=C1
InChIInChI=1S/C6H7ClFN/c7-5-2-1-4(9)3-6(5)8/h1,3,5H,2,9H2
InChIKeyKLXPSMHBXJAQTM-UHFFFAOYSA-N
XLogP1.69
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.58
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 4-chloro-5-fluorocyclohexa-1,5-dien-1-amine 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 4-chloro-5-fluorocyclohexa-1,5-dien-1-amine?
The IUPAC name of 4-chloro-5-fluorocyclohexa-1,5-dien-1-amine (CID 163714211) is 4-chloro-5-fluorocyclohexa-1,5-dien-1-amine.
What is the SMILES notation for 4-chloro-5-fluorocyclohexa-1,5-dien-1-amine?
The canonical SMILES for 4-chloro-5-fluorocyclohexa-1,5-dien-1-amine is NC1=CCC(Cl)C(F)=C1.
What is the InChIKey of 4-chloro-5-fluorocyclohexa-1,5-dien-1-amine?
The InChIKey is KLXPSMHBXJAQTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7ClFN/c7-5-2-1-4(9)3-6(5)8/h1,3,5H,2,9H2.
What are the key properties of 4-chloro-5-fluorocyclohexa-1,5-dien-1-amine?
4-chloro-5-fluorocyclohexa-1,5-dien-1-amine has a molecular weight of 147.58 g/mol, XLogP of 1.69, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-fluorocyclohexa-1,5-dien-1-amine is sourced from PubChem (CID 163714211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).