(5-azido-4,4-difluoropent-1-en-3-yl)oxymethylbenzene

C12H13F2N3O — CID 76806478

IUPAC(5-azido-4,4-difluoropent-1-en-3-yl)oxymethylbenzene
SMILESC=CC(OCc1ccccc1)C(F)(F)CN=[N+]=[N-]
InChIInChI=1S/C12H13F2N3O/c1-2-11(12(13,14)9-16-17-15)18-8-10-6-4-3-5-7-10/h2-7,11H,1,8-9H2
InChIKeyDHFALMXBOLJYLP-UHFFFAOYSA-N
MW253.25 g/mol
LogP3.70
Rot. Bonds7

About (5-azido-4,4-difluoropent-1-en-3-yl)oxymethylbenzene

(5-azido-4,4-difluoropent-1-en-3-yl)oxymethylbenzene (PubChem CID 76806478) has the molecular formula C12H13F2N3O and a molecular weight of 253.25 g/mol. Its IUPAC name is (5-azido-4,4-difluoropent-1-en-3-yl)oxymethylbenzene.

Molecular Properties

Compound Name(5-azido-4,4-difluoropent-1-en-3-yl)oxymethylbenzene
PubChem CID76806478
Molecular FormulaC12H13F2N3O
Molecular Weight253.25 g/mol
Exact Mass253.10
IUPAC Name(5-azido-4,4-difluoropent-1-en-3-yl)oxymethylbenzene
SMILESC=CC(OCc1ccccc1)C(F)(F)CN=[N+]=[N-]
InChIInChI=1S/C12H13F2N3O/c1-2-11(12(13,14)9-16-17-15)18-8-10-6-4-3-5-7-10/h2-7,11H,1,8-9H2
InChIKeyDHFALMXBOLJYLP-UHFFFAOYSA-N
XLogP3.70
TPSA57.99 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.25
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze (5-azido-4,4-difluoropent-1-en-3-yl)oxymethylbenzene 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

CID 10910927
CID 10910927
CID 13350618
CID 13350618
CID 15275027
CID 15275027
CID 102130486
CID 102130486
CID 58479340
CID 58479340
CID 60102664
CID 60102664
CID 10923787
CID 10923787
CID 11054911
CID 11054911
CID 13168526
CID 13168526
CID 13642380
CID 13642380
CID 13928925
CID 13928925
CID 22500952
CID 22500952

Frequently Asked Questions

What is the IUPAC name of (5-azido-4,4-difluoropent-1-en-3-yl)oxymethylbenzene?
The IUPAC name of (5-azido-4,4-difluoropent-1-en-3-yl)oxymethylbenzene (CID 76806478) is (5-azido-4,4-difluoropent-1-en-3-yl)oxymethylbenzene.
What is the SMILES notation for (5-azido-4,4-difluoropent-1-en-3-yl)oxymethylbenzene?
The canonical SMILES for (5-azido-4,4-difluoropent-1-en-3-yl)oxymethylbenzene is C=CC(OCc1ccccc1)C(F)(F)CN=[N+]=[N-].
What is the InChIKey of (5-azido-4,4-difluoropent-1-en-3-yl)oxymethylbenzene?
The InChIKey is DHFALMXBOLJYLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2N3O/c1-2-11(12(13,14)9-16-17-15)18-8-10-6-4-3-5-7-10/h2-7,11H,1,8-9H2.
What are the key properties of (5-azido-4,4-difluoropent-1-en-3-yl)oxymethylbenzene?
(5-azido-4,4-difluoropent-1-en-3-yl)oxymethylbenzene has a molecular weight of 253.25 g/mol, XLogP of 3.70, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5-azido-4,4-difluoropent-1-en-3-yl)oxymethylbenzene is sourced from PubChem (CID 76806478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).