3-[4-(2-bromoethynyl)phenyl]-3-(trifluoromethyl)diazirine

C10H4BrF3N2 — CID 11150417

IUPAC3-[4-(2-bromoethynyl)phenyl]-3-(trifluoromethyl)diazirine
SMILESFC(F)(F)C1(c2ccc(C#CBr)cc2)N=N1
InChIInChI=1S/C10H4BrF3N2/c11-6-5-7-1-3-8(4-2-7)9(15-16-9)10(12,13)14/h1-4H
InChIKeyHHONHSSCTWLMSU-UHFFFAOYSA-N
MW289.05 g/mol
LogP3.57
Rot. Bonds1

About 3-[4-(2-bromoethynyl)phenyl]-3-(trifluoromethyl)diazirine

3-[4-(2-bromoethynyl)phenyl]-3-(trifluoromethyl)diazirine (PubChem CID 11150417) has the molecular formula C10H4BrF3N2 and a molecular weight of 289.05 g/mol. Its IUPAC name is 3-[4-(2-bromoethynyl)phenyl]-3-(trifluoromethyl)diazirine.

Molecular Properties

Compound Name3-[4-(2-bromoethynyl)phenyl]-3-(trifluoromethyl)diazirine
PubChem CID11150417
Molecular FormulaC10H4BrF3N2
Molecular Weight289.05 g/mol
Exact Mass287.95
IUPAC Name3-[4-(2-bromoethynyl)phenyl]-3-(trifluoromethyl)diazirine
SMILESFC(F)(F)C1(c2ccc(C#CBr)cc2)N=N1
InChIInChI=1S/C10H4BrF3N2/c11-6-5-7-1-3-8(4-2-7)9(15-16-9)10(12,13)14/h1-4H
InChIKeyHHONHSSCTWLMSU-UHFFFAOYSA-N
XLogP3.57
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.05
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-bromoethynyl)phenyl]-3-(trifluoromethyl)diazirine?
The IUPAC name of 3-[4-(2-bromoethynyl)phenyl]-3-(trifluoromethyl)diazirine (CID 11150417) is 3-[4-(2-bromoethynyl)phenyl]-3-(trifluoromethyl)diazirine.
What is the SMILES notation for 3-[4-(2-bromoethynyl)phenyl]-3-(trifluoromethyl)diazirine?
The canonical SMILES for 3-[4-(2-bromoethynyl)phenyl]-3-(trifluoromethyl)diazirine is FC(F)(F)C1(c2ccc(C#CBr)cc2)N=N1.
What is the InChIKey of 3-[4-(2-bromoethynyl)phenyl]-3-(trifluoromethyl)diazirine?
The InChIKey is HHONHSSCTWLMSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H4BrF3N2/c11-6-5-7-1-3-8(4-2-7)9(15-16-9)10(12,13)14/h1-4H.
What are the key properties of 3-[4-(2-bromoethynyl)phenyl]-3-(trifluoromethyl)diazirine?
3-[4-(2-bromoethynyl)phenyl]-3-(trifluoromethyl)diazirine has a molecular weight of 289.05 g/mol, XLogP of 3.57, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-bromoethynyl)phenyl]-3-(trifluoromethyl)diazirine is sourced from PubChem (CID 11150417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).