1-[azido(difluoro)methyl]-4-tert-butylbenzene

C11H13F2N3 — CID 640465

IUPAC1-[azido(difluoro)methyl]-4-tert-butylbenzene
SMILESCC(C)(C)c1ccc(C(F)(F)N=[N+]=[N-])cc1
InChIInChI=1S/C11H13F2N3/c1-10(2,3)8-4-6-9(7-5-8)11(12,13)15-16-14/h4-7H,1-3H3
InChIKeySCQQLJHCOZEYFS-UHFFFAOYSA-N
MW225.24 g/mol
LogP4.34
Rot. Bonds2

About 1-[azido(difluoro)methyl]-4-tert-butylbenzene

1-[azido(difluoro)methyl]-4-tert-butylbenzene (PubChem CID 640465) has the molecular formula C11H13F2N3 and a molecular weight of 225.24 g/mol. Its IUPAC name is 1-[azido(difluoro)methyl]-4-tert-butylbenzene.

Molecular Properties

Compound Name1-[azido(difluoro)methyl]-4-tert-butylbenzene
PubChem CID640465
Molecular FormulaC11H13F2N3
Molecular Weight225.24 g/mol
Exact Mass225.11
IUPAC Name1-[azido(difluoro)methyl]-4-tert-butylbenzene
SMILESCC(C)(C)c1ccc(C(F)(F)N=[N+]=[N-])cc1
InChIInChI=1S/C11H13F2N3/c1-10(2,3)8-4-6-9(7-5-8)11(12,13)15-16-14/h4-7H,1-3H3
InChIKeySCQQLJHCOZEYFS-UHFFFAOYSA-N
XLogP4.34
TPSA48.76 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.24
LogP ≤ 54.34
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': 'N-C-halo', '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-[azido(difluoro)methyl]-4-tert-butylbenzene?
The IUPAC name of 1-[azido(difluoro)methyl]-4-tert-butylbenzene (CID 640465) is 1-[azido(difluoro)methyl]-4-tert-butylbenzene.
What is the SMILES notation for 1-[azido(difluoro)methyl]-4-tert-butylbenzene?
The canonical SMILES for 1-[azido(difluoro)methyl]-4-tert-butylbenzene is CC(C)(C)c1ccc(C(F)(F)N=[N+]=[N-])cc1.
What is the InChIKey of 1-[azido(difluoro)methyl]-4-tert-butylbenzene?
The InChIKey is SCQQLJHCOZEYFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F2N3/c1-10(2,3)8-4-6-9(7-5-8)11(12,13)15-16-14/h4-7H,1-3H3.
What are the key properties of 1-[azido(difluoro)methyl]-4-tert-butylbenzene?
1-[azido(difluoro)methyl]-4-tert-butylbenzene has a molecular weight of 225.24 g/mol, XLogP of 4.34, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[azido(difluoro)methyl]-4-tert-butylbenzene is sourced from PubChem (CID 640465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).