3-(4-ethynylphenyl)-3-(trifluoromethyl)diaziridine

C10H7F3N2 — CID 132942827

IUPAC3-(4-ethynylphenyl)-3-(trifluoromethyl)diaziridine
SMILESC#Cc1ccc(C2(C(F)(F)F)NN2)cc1
InChIInChI=1S/C10H7F3N2/c1-2-7-3-5-8(6-4-7)9(14-15-9)10(11,12)13/h1,3-6,14-15H
InChIKeyRFZIOZNOGCMNJD-UHFFFAOYSA-N
MW212.17 g/mol
LogP1.49
Rot. Bonds1

About 3-(4-ethynylphenyl)-3-(trifluoromethyl)diaziridine

3-(4-ethynylphenyl)-3-(trifluoromethyl)diaziridine (PubChem CID 132942827) has the molecular formula C10H7F3N2 and a molecular weight of 212.17 g/mol. Its IUPAC name is 3-(4-ethynylphenyl)-3-(trifluoromethyl)diaziridine.

Molecular Properties

Compound Name3-(4-ethynylphenyl)-3-(trifluoromethyl)diaziridine
PubChem CID132942827
Molecular FormulaC10H7F3N2
Molecular Weight212.17 g/mol
Exact Mass212.06
IUPAC Name3-(4-ethynylphenyl)-3-(trifluoromethyl)diaziridine
SMILESC#Cc1ccc(C2(C(F)(F)F)NN2)cc1
InChIInChI=1S/C10H7F3N2/c1-2-7-3-5-8(6-4-7)9(14-15-9)10(11,12)13/h1,3-6,14-15H
InChIKeyRFZIOZNOGCMNJD-UHFFFAOYSA-N
XLogP1.49
TPSA43.88 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.17
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-ethynylphenyl)-3-(trifluoromethyl)diaziridine?
The IUPAC name of 3-(4-ethynylphenyl)-3-(trifluoromethyl)diaziridine (CID 132942827) is 3-(4-ethynylphenyl)-3-(trifluoromethyl)diaziridine.
What is the SMILES notation for 3-(4-ethynylphenyl)-3-(trifluoromethyl)diaziridine?
The canonical SMILES for 3-(4-ethynylphenyl)-3-(trifluoromethyl)diaziridine is C#Cc1ccc(C2(C(F)(F)F)NN2)cc1.
What is the InChIKey of 3-(4-ethynylphenyl)-3-(trifluoromethyl)diaziridine?
The InChIKey is RFZIOZNOGCMNJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7F3N2/c1-2-7-3-5-8(6-4-7)9(14-15-9)10(11,12)13/h1,3-6,14-15H.
What are the key properties of 3-(4-ethynylphenyl)-3-(trifluoromethyl)diaziridine?
3-(4-ethynylphenyl)-3-(trifluoromethyl)diaziridine has a molecular weight of 212.17 g/mol, XLogP of 1.49, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethynylphenyl)-3-(trifluoromethyl)diaziridine is sourced from PubChem (CID 132942827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).