(3-diazo-4,4,4-trifluorobutyl)benzene

C10H9F3N2 — CID 154719637

IUPAC(3-diazo-4,4,4-trifluorobutyl)benzene
SMILES[N-]=[N+]=C(CCc1ccccc1)C(F)(F)F
InChIInChI=1S/C10H9F3N2/c11-10(12,13)9(15-14)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2
InChIKeyBSSIQKHGGYPZLN-UHFFFAOYSA-N
MW214.19 g/mol
LogP2.85
Rot. Bonds3

About (3-diazo-4,4,4-trifluorobutyl)benzene

(3-diazo-4,4,4-trifluorobutyl)benzene (PubChem CID 154719637) has the molecular formula C10H9F3N2 and a molecular weight of 214.19 g/mol. Its IUPAC name is (3-diazo-4,4,4-trifluorobutyl)benzene.

Molecular Properties

Compound Name(3-diazo-4,4,4-trifluorobutyl)benzene
PubChem CID154719637
Molecular FormulaC10H9F3N2
Molecular Weight214.19 g/mol
Exact Mass214.07
IUPAC Name(3-diazo-4,4,4-trifluorobutyl)benzene
SMILES[N-]=[N+]=C(CCc1ccccc1)C(F)(F)F
InChIInChI=1S/C10H9F3N2/c11-10(12,13)9(15-14)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2
InChIKeyBSSIQKHGGYPZLN-UHFFFAOYSA-N
XLogP2.85
TPSA36.40 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.19
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3-diazo-4,4,4-trifluorobutyl)benzene?
The IUPAC name of (3-diazo-4,4,4-trifluorobutyl)benzene (CID 154719637) is (3-diazo-4,4,4-trifluorobutyl)benzene.
What is the SMILES notation for (3-diazo-4,4,4-trifluorobutyl)benzene?
The canonical SMILES for (3-diazo-4,4,4-trifluorobutyl)benzene is [N-]=[N+]=C(CCc1ccccc1)C(F)(F)F.
What is the InChIKey of (3-diazo-4,4,4-trifluorobutyl)benzene?
The InChIKey is BSSIQKHGGYPZLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F3N2/c11-10(12,13)9(15-14)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2.
What are the key properties of (3-diazo-4,4,4-trifluorobutyl)benzene?
(3-diazo-4,4,4-trifluorobutyl)benzene has a molecular weight of 214.19 g/mol, XLogP of 2.85, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3-diazo-4,4,4-trifluorobutyl)benzene is sourced from PubChem (CID 154719637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).