2-chloro-1-fluorocyclohexa-3,5-diene-1,3-diamine

C6H8ClFN2 — CID 151269898

IUPAC2-chloro-1-fluorocyclohexa-3,5-diene-1,3-diamine
SMILESNC1=CC=CC(N)(F)C1Cl
InChIInChI=1S/C6H8ClFN2/c7-5-4(9)2-1-3-6(5,8)10/h1-3,5H,9-10H2
InChIKeyNWDCXOKXNAZDNP-UHFFFAOYSA-N
MW162.60 g/mol
LogP0.63
Rot. Bonds

About 2-chloro-1-fluorocyclohexa-3,5-diene-1,3-diamine

2-chloro-1-fluorocyclohexa-3,5-diene-1,3-diamine (PubChem CID 151269898) has the molecular formula C6H8ClFN2 and a molecular weight of 162.60 g/mol. Its IUPAC name is 2-chloro-1-fluorocyclohexa-3,5-diene-1,3-diamine.

Molecular Properties

Compound Name2-chloro-1-fluorocyclohexa-3,5-diene-1,3-diamine
PubChem CID151269898
Molecular FormulaC6H8ClFN2
Molecular Weight162.60 g/mol
Exact Mass162.04
IUPAC Name2-chloro-1-fluorocyclohexa-3,5-diene-1,3-diamine
SMILESNC1=CC=CC(N)(F)C1Cl
InChIInChI=1S/C6H8ClFN2/c7-5-4(9)2-1-3-6(5,8)10/h1-3,5H,9-10H2
InChIKeyNWDCXOKXNAZDNP-UHFFFAOYSA-N
XLogP0.63
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.60
LogP ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-fluorocyclohexa-3,5-diene-1,3-diamine?
The IUPAC name of 2-chloro-1-fluorocyclohexa-3,5-diene-1,3-diamine (CID 151269898) is 2-chloro-1-fluorocyclohexa-3,5-diene-1,3-diamine.
What is the SMILES notation for 2-chloro-1-fluorocyclohexa-3,5-diene-1,3-diamine?
The canonical SMILES for 2-chloro-1-fluorocyclohexa-3,5-diene-1,3-diamine is NC1=CC=CC(N)(F)C1Cl.
What is the InChIKey of 2-chloro-1-fluorocyclohexa-3,5-diene-1,3-diamine?
The InChIKey is NWDCXOKXNAZDNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8ClFN2/c7-5-4(9)2-1-3-6(5,8)10/h1-3,5H,9-10H2.
What are the key properties of 2-chloro-1-fluorocyclohexa-3,5-diene-1,3-diamine?
2-chloro-1-fluorocyclohexa-3,5-diene-1,3-diamine has a molecular weight of 162.60 g/mol, XLogP of 0.63, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-fluorocyclohexa-3,5-diene-1,3-diamine is sourced from PubChem (CID 151269898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).