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

C6H9FN2 — CID 67851145

IUPAC1-fluorocyclohexa-3,5-diene-1,2-diamine
SMILESNC1C=CC=CC1(N)F
InChIInChI=1S/C6H9FN2/c7-6(9)4-2-1-3-5(6)8/h1-5H,8-9H2
InChIKeyAJDXVTCUJNIISK-UHFFFAOYSA-N
MW128.15 g/mol
LogP0.06
Rot. Bonds

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

1-fluorocyclohexa-3,5-diene-1,2-diamine (PubChem CID 67851145) has the molecular formula C6H9FN2 and a molecular weight of 128.15 g/mol. Its IUPAC name is 1-fluorocyclohexa-3,5-diene-1,2-diamine.

Molecular Properties

Compound Name1-fluorocyclohexa-3,5-diene-1,2-diamine
PubChem CID67851145
Molecular FormulaC6H9FN2
Molecular Weight128.15 g/mol
Exact Mass128.07
IUPAC Name1-fluorocyclohexa-3,5-diene-1,2-diamine
SMILESNC1C=CC=CC1(N)F
InChIInChI=1S/C6H9FN2/c7-6(9)4-2-1-3-5(6)8/h1-5H,8-9H2
InChIKeyAJDXVTCUJNIISK-UHFFFAOYSA-N
XLogP0.06
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.15
LogP ≤ 50.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-fluorocyclohexa-3,5-diene-1,2-diamine?
The IUPAC name of 1-fluorocyclohexa-3,5-diene-1,2-diamine (CID 67851145) is 1-fluorocyclohexa-3,5-diene-1,2-diamine.
What is the SMILES notation for 1-fluorocyclohexa-3,5-diene-1,2-diamine?
The canonical SMILES for 1-fluorocyclohexa-3,5-diene-1,2-diamine is NC1C=CC=CC1(N)F.
What is the InChIKey of 1-fluorocyclohexa-3,5-diene-1,2-diamine?
The InChIKey is AJDXVTCUJNIISK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9FN2/c7-6(9)4-2-1-3-5(6)8/h1-5H,8-9H2.
What are the key properties of 1-fluorocyclohexa-3,5-diene-1,2-diamine?
1-fluorocyclohexa-3,5-diene-1,2-diamine has a molecular weight of 128.15 g/mol, XLogP of 0.06, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluorocyclohexa-3,5-diene-1,2-diamine is sourced from PubChem (CID 67851145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).