4-[3-(trifluoromethyl)diaziridin-3-yl]aniline

C8H8F3N3 — CID 90296805

IUPAC4-[3-(trifluoromethyl)diaziridin-3-yl]aniline
SMILESNc1ccc(C2(C(F)(F)F)NN2)cc1
InChIInChI=1S/C8H8F3N3/c9-8(10,11)7(13-14-7)5-1-3-6(12)4-2-5/h1-4,13-14H,12H2
InChIKeyHEGDYDASORJKPI-UHFFFAOYSA-N
MW203.17 g/mol
LogP1.09
Rot. Bonds1

About 4-[3-(trifluoromethyl)diaziridin-3-yl]aniline

4-[3-(trifluoromethyl)diaziridin-3-yl]aniline (PubChem CID 90296805) has the molecular formula C8H8F3N3 and a molecular weight of 203.17 g/mol. Its IUPAC name is 4-[3-(trifluoromethyl)diaziridin-3-yl]aniline.

Molecular Properties

Compound Name4-[3-(trifluoromethyl)diaziridin-3-yl]aniline
PubChem CID90296805
Molecular FormulaC8H8F3N3
Molecular Weight203.17 g/mol
Exact Mass203.07
IUPAC Name4-[3-(trifluoromethyl)diaziridin-3-yl]aniline
SMILESNc1ccc(C2(C(F)(F)F)NN2)cc1
InChIInChI=1S/C8H8F3N3/c9-8(10,11)7(13-14-7)5-1-3-6(12)4-2-5/h1-4,13-14H,12H2
InChIKeyHEGDYDASORJKPI-UHFFFAOYSA-N
XLogP1.09
TPSA69.90 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.17
LogP ≤ 51.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(trifluoromethyl)diaziridin-3-yl]aniline?
The IUPAC name of 4-[3-(trifluoromethyl)diaziridin-3-yl]aniline (CID 90296805) is 4-[3-(trifluoromethyl)diaziridin-3-yl]aniline.
What is the SMILES notation for 4-[3-(trifluoromethyl)diaziridin-3-yl]aniline?
The canonical SMILES for 4-[3-(trifluoromethyl)diaziridin-3-yl]aniline is Nc1ccc(C2(C(F)(F)F)NN2)cc1.
What is the InChIKey of 4-[3-(trifluoromethyl)diaziridin-3-yl]aniline?
The InChIKey is HEGDYDASORJKPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F3N3/c9-8(10,11)7(13-14-7)5-1-3-6(12)4-2-5/h1-4,13-14H,12H2.
What are the key properties of 4-[3-(trifluoromethyl)diaziridin-3-yl]aniline?
4-[3-(trifluoromethyl)diaziridin-3-yl]aniline has a molecular weight of 203.17 g/mol, XLogP of 1.09, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(trifluoromethyl)diaziridin-3-yl]aniline is sourced from PubChem (CID 90296805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).