2-(3-azido-2,2-difluoropropyl)cyclohexa-1,3-diene

C9H11F2N3 — CID 122605817

IUPAC2-(3-azido-2,2-difluoropropyl)cyclohexa-1,3-diene
SMILES[N-]=[N+]=NCC(F)(F)CC1=CCCC=C1
InChIInChI=1S/C9H11F2N3/c10-9(11,7-13-14-12)6-8-4-2-1-3-5-8/h2,4-5H,1,3,6-7H2
InChIKeyNAKFUMLJMKFFNS-UHFFFAOYSA-N
MW199.20 g/mol
LogP3.60
Rot. Bonds4

About 2-(3-azido-2,2-difluoropropyl)cyclohexa-1,3-diene

2-(3-azido-2,2-difluoropropyl)cyclohexa-1,3-diene (PubChem CID 122605817) has the molecular formula C9H11F2N3 and a molecular weight of 199.20 g/mol. Its IUPAC name is 2-(3-azido-2,2-difluoropropyl)cyclohexa-1,3-diene.

Molecular Properties

Compound Name2-(3-azido-2,2-difluoropropyl)cyclohexa-1,3-diene
PubChem CID122605817
Molecular FormulaC9H11F2N3
Molecular Weight199.20 g/mol
Exact Mass199.09
IUPAC Name2-(3-azido-2,2-difluoropropyl)cyclohexa-1,3-diene
SMILES[N-]=[N+]=NCC(F)(F)CC1=CCCC=C1
InChIInChI=1S/C9H11F2N3/c10-9(11,7-13-14-12)6-8-4-2-1-3-5-8/h2,4-5H,1,3,6-7H2
InChIKeyNAKFUMLJMKFFNS-UHFFFAOYSA-N
XLogP3.60
TPSA48.76 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.20
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze 2-(3-azido-2,2-difluoropropyl)cyclohexa-1,3-diene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(2-Azido-1,1-difluoroethyl)cyclohexene
CID 177849819
4-(Azidomethyl)-1-(cyclohexen-1-yl)-2-(trifluoromethyl)cyclohexa-1,3-diene
CID 89733555
(3Z,5E)-5-(2-azido-1,1-difluoroethyl)hepta-1,3,5-triene
CID 118248765
4-Azidobutylbenzene;nobelium
CID 59154714
1-(Azidomethyl)cyclohexa-1,3-diene
CID 151711651
2-(3-Azidopropyl)cyclopenta-1,3-diene
CID 137247595

Frequently Asked Questions

What is the IUPAC name of 2-(3-azido-2,2-difluoropropyl)cyclohexa-1,3-diene?
The IUPAC name of 2-(3-azido-2,2-difluoropropyl)cyclohexa-1,3-diene (CID 122605817) is 2-(3-azido-2,2-difluoropropyl)cyclohexa-1,3-diene.
What is the SMILES notation for 2-(3-azido-2,2-difluoropropyl)cyclohexa-1,3-diene?
The canonical SMILES for 2-(3-azido-2,2-difluoropropyl)cyclohexa-1,3-diene is [N-]=[N+]=NCC(F)(F)CC1=CCCC=C1.
What is the InChIKey of 2-(3-azido-2,2-difluoropropyl)cyclohexa-1,3-diene?
The InChIKey is NAKFUMLJMKFFNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F2N3/c10-9(11,7-13-14-12)6-8-4-2-1-3-5-8/h2,4-5H,1,3,6-7H2.
What are the key properties of 2-(3-azido-2,2-difluoropropyl)cyclohexa-1,3-diene?
2-(3-azido-2,2-difluoropropyl)cyclohexa-1,3-diene has a molecular weight of 199.20 g/mol, XLogP of 3.60, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-azido-2,2-difluoropropyl)cyclohexa-1,3-diene is sourced from PubChem (CID 122605817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).