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

C6H7ClFN — CID 143966843

IUPAC3-chloro-4-fluorocyclohexa-1,5-dien-1-amine
SMILESNC1=CC(Cl)C(F)C=C1
InChIInChI=1S/C6H7ClFN/c7-5-3-4(9)1-2-6(5)8/h1-3,5-6H,9H2
InChIKeyUPYWLXDMGSXXFQ-UHFFFAOYSA-N
MW147.58 g/mol
LogP1.34
Rot. Bonds

About 3-chloro-4-fluorocyclohexa-1,5-dien-1-amine

3-chloro-4-fluorocyclohexa-1,5-dien-1-amine (PubChem CID 143966843) has the molecular formula C6H7ClFN and a molecular weight of 147.58 g/mol. Its IUPAC name is 3-chloro-4-fluorocyclohexa-1,5-dien-1-amine.

Molecular Properties

Compound Name3-chloro-4-fluorocyclohexa-1,5-dien-1-amine
PubChem CID143966843
Molecular FormulaC6H7ClFN
Molecular Weight147.58 g/mol
Exact Mass147.03
IUPAC Name3-chloro-4-fluorocyclohexa-1,5-dien-1-amine
SMILESNC1=CC(Cl)C(F)C=C1
InChIInChI=1S/C6H7ClFN/c7-5-3-4(9)1-2-6(5)8/h1-3,5-6H,9H2
InChIKeyUPYWLXDMGSXXFQ-UHFFFAOYSA-N
XLogP1.34
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 ≤ 51.34
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 3-chloro-4-fluorocyclohexa-1,5-dien-1-amine?
The IUPAC name of 3-chloro-4-fluorocyclohexa-1,5-dien-1-amine (CID 143966843) is 3-chloro-4-fluorocyclohexa-1,5-dien-1-amine.
What is the SMILES notation for 3-chloro-4-fluorocyclohexa-1,5-dien-1-amine?
The canonical SMILES for 3-chloro-4-fluorocyclohexa-1,5-dien-1-amine is NC1=CC(Cl)C(F)C=C1.
What is the InChIKey of 3-chloro-4-fluorocyclohexa-1,5-dien-1-amine?
The InChIKey is UPYWLXDMGSXXFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7ClFN/c7-5-3-4(9)1-2-6(5)8/h1-3,5-6H,9H2.
What are the key properties of 3-chloro-4-fluorocyclohexa-1,5-dien-1-amine?
3-chloro-4-fluorocyclohexa-1,5-dien-1-amine has a molecular weight of 147.58 g/mol, XLogP of 1.34, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-fluorocyclohexa-1,5-dien-1-amine is sourced from PubChem (CID 143966843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).