1-(azidomethyl)-2,4-difluorobenzene;1-(chloromethyl)-2,4-difluorobenzene

C14H10ClF4N3 — CID 158479516

IUPAC1-(azidomethyl)-2,4-difluorobenzene;1-(chloromethyl)-2,4-difluorobenzene
SMILESFc1ccc(CCl)c(F)c1.[N-]=[N+]=NCc1ccc(F)cc1F
InChIInChI=1S/C7H5ClF2.C7H5F2N3/c8-4-5-1-2-6(9)3-7(5)10;8-6-2-1-5(4-11-12-10)7(9)3-6/h1-3H,4H2;1-3H,4H2
InChIKeyHHITVURWJSCCSV-UHFFFAOYSA-N
MW331.70 g/mol
LogP5.48
Rot. Bonds3

About 1-(azidomethyl)-2,4-difluorobenzene;1-(chloromethyl)-2,4-difluorobenzene

1-(azidomethyl)-2,4-difluorobenzene;1-(chloromethyl)-2,4-difluorobenzene (PubChem CID 158479516) has the molecular formula C14H10ClF4N3 and a molecular weight of 331.70 g/mol. Its IUPAC name is 1-(azidomethyl)-2,4-difluorobenzene;1-(chloromethyl)-2,4-difluorobenzene.

Molecular Properties

Compound Name1-(azidomethyl)-2,4-difluorobenzene;1-(chloromethyl)-2,4-difluorobenzene
PubChem CID158479516
Molecular FormulaC14H10ClF4N3
Molecular Weight331.70 g/mol
Exact Mass331.05
IUPAC Name1-(azidomethyl)-2,4-difluorobenzene;1-(chloromethyl)-2,4-difluorobenzene
SMILESFc1ccc(CCl)c(F)c1.[N-]=[N+]=NCc1ccc(F)cc1F
InChIInChI=1S/C7H5ClF2.C7H5F2N3/c8-4-5-1-2-6(9)3-7(5)10;8-6-2-1-5(4-11-12-10)7(9)3-6/h1-3H,4H2;1-3H,4H2
InChIKeyHHITVURWJSCCSV-UHFFFAOYSA-N
XLogP5.48
TPSA48.76 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.70
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(azidomethyl)-2,4-difluorobenzene;1-(chloromethyl)-2,4-difluorobenzene?
The IUPAC name of 1-(azidomethyl)-2,4-difluorobenzene;1-(chloromethyl)-2,4-difluorobenzene (CID 158479516) is 1-(azidomethyl)-2,4-difluorobenzene;1-(chloromethyl)-2,4-difluorobenzene.
What is the SMILES notation for 1-(azidomethyl)-2,4-difluorobenzene;1-(chloromethyl)-2,4-difluorobenzene?
The canonical SMILES for 1-(azidomethyl)-2,4-difluorobenzene;1-(chloromethyl)-2,4-difluorobenzene is Fc1ccc(CCl)c(F)c1.[N-]=[N+]=NCc1ccc(F)cc1F.
What is the InChIKey of 1-(azidomethyl)-2,4-difluorobenzene;1-(chloromethyl)-2,4-difluorobenzene?
The InChIKey is HHITVURWJSCCSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5ClF2.C7H5F2N3/c8-4-5-1-2-6(9)3-7(5)10;8-6-2-1-5(4-11-12-10)7(9)3-6/h1-3H,4H2;1-3H,4H2.
What are the key properties of 1-(azidomethyl)-2,4-difluorobenzene;1-(chloromethyl)-2,4-difluorobenzene?
1-(azidomethyl)-2,4-difluorobenzene;1-(chloromethyl)-2,4-difluorobenzene has a molecular weight of 331.70 g/mol, XLogP of 5.48, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azidomethyl)-2,4-difluorobenzene;1-(chloromethyl)-2,4-difluorobenzene is sourced from PubChem (CID 158479516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).