[3-[3-(trifluoromethyl)diaziridin-3-yl]phenyl]methanamine

C9H10F3N3 — CID 21069852

IUPAC[3-[3-(trifluoromethyl)diaziridin-3-yl]phenyl]methanamine
SMILESNCc1cccc(C2(C(F)(F)F)NN2)c1
InChIInChI=1S/C9H10F3N3/c10-9(11,12)8(14-15-8)7-3-1-2-6(4-7)5-13/h1-4,14-15H,5,13H2
InChIKeyPQOJPHBDXYPGKU-UHFFFAOYSA-N
MW217.19 g/mol
LogP0.97
Rot. Bonds2

About [3-[3-(trifluoromethyl)diaziridin-3-yl]phenyl]methanamine

[3-[3-(trifluoromethyl)diaziridin-3-yl]phenyl]methanamine (PubChem CID 21069852) has the molecular formula C9H10F3N3 and a molecular weight of 217.19 g/mol. Its IUPAC name is [3-[3-(trifluoromethyl)diaziridin-3-yl]phenyl]methanamine.

Molecular Properties

Compound Name[3-[3-(trifluoromethyl)diaziridin-3-yl]phenyl]methanamine
PubChem CID21069852
Molecular FormulaC9H10F3N3
Molecular Weight217.19 g/mol
Exact Mass217.08
IUPAC Name[3-[3-(trifluoromethyl)diaziridin-3-yl]phenyl]methanamine
SMILESNCc1cccc(C2(C(F)(F)F)NN2)c1
InChIInChI=1S/C9H10F3N3/c10-9(11,12)8(14-15-8)7-3-1-2-6(4-7)5-13/h1-4,14-15H,5,13H2
InChIKeyPQOJPHBDXYPGKU-UHFFFAOYSA-N
XLogP0.97
TPSA69.90 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.19
LogP ≤ 50.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-[3-(trifluoromethyl)diaziridin-3-yl]phenyl]methanamine?
The IUPAC name of [3-[3-(trifluoromethyl)diaziridin-3-yl]phenyl]methanamine (CID 21069852) is [3-[3-(trifluoromethyl)diaziridin-3-yl]phenyl]methanamine.
What is the SMILES notation for [3-[3-(trifluoromethyl)diaziridin-3-yl]phenyl]methanamine?
The canonical SMILES for [3-[3-(trifluoromethyl)diaziridin-3-yl]phenyl]methanamine is NCc1cccc(C2(C(F)(F)F)NN2)c1.
What is the InChIKey of [3-[3-(trifluoromethyl)diaziridin-3-yl]phenyl]methanamine?
The InChIKey is PQOJPHBDXYPGKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F3N3/c10-9(11,12)8(14-15-8)7-3-1-2-6(4-7)5-13/h1-4,14-15H,5,13H2.
What are the key properties of [3-[3-(trifluoromethyl)diaziridin-3-yl]phenyl]methanamine?
[3-[3-(trifluoromethyl)diaziridin-3-yl]phenyl]methanamine has a molecular weight of 217.19 g/mol, XLogP of 0.97, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-(trifluoromethyl)diaziridin-3-yl]phenyl]methanamine is sourced from PubChem (CID 21069852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).