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

C12H13F2N3O — CID 58503239

IUPAC[(3S)-5-azido-4,4-difluoropent-1-en-3-yl]oxymethylbenzene
SMILESC=C[C@H](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/t11-/m0/s1
InChIKeyDHFALMXBOLJYLP-NSHDSACASA-N
MW253.25 g/mol
LogP3.70
Rot. Bonds7

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

[(3S)-5-azido-4,4-difluoropent-1-en-3-yl]oxymethylbenzene (PubChem CID 58503239) has the molecular formula C12H13F2N3O and a molecular weight of 253.25 g/mol. Its IUPAC name is [(3S)-5-azido-4,4-difluoropent-1-en-3-yl]oxymethylbenzene.

Molecular Properties

Compound Name[(3S)-5-azido-4,4-difluoropent-1-en-3-yl]oxymethylbenzene
PubChem CID58503239
Molecular FormulaC12H13F2N3O
Molecular Weight253.25 g/mol
Exact Mass253.10
IUPAC Name[(3S)-5-azido-4,4-difluoropent-1-en-3-yl]oxymethylbenzene
SMILESC=C[C@H](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/t11-/m0/s1
InChIKeyDHFALMXBOLJYLP-NSHDSACASA-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'}

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Frequently Asked Questions

What is the IUPAC name of [(3S)-5-azido-4,4-difluoropent-1-en-3-yl]oxymethylbenzene?
The IUPAC name of [(3S)-5-azido-4,4-difluoropent-1-en-3-yl]oxymethylbenzene (CID 58503239) is [(3S)-5-azido-4,4-difluoropent-1-en-3-yl]oxymethylbenzene.
What is the SMILES notation for [(3S)-5-azido-4,4-difluoropent-1-en-3-yl]oxymethylbenzene?
The canonical SMILES for [(3S)-5-azido-4,4-difluoropent-1-en-3-yl]oxymethylbenzene is C=C[C@H](OCc1ccccc1)C(F)(F)CN=[N+]=[N-].
What is the InChIKey of [(3S)-5-azido-4,4-difluoropent-1-en-3-yl]oxymethylbenzene?
The InChIKey is DHFALMXBOLJYLP-NSHDSACASA-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/t11-/m0/s1.
What are the key properties of [(3S)-5-azido-4,4-difluoropent-1-en-3-yl]oxymethylbenzene?
[(3S)-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 [(3S)-5-azido-4,4-difluoropent-1-en-3-yl]oxymethylbenzene is sourced from PubChem (CID 58503239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).