3-(3-methylphenyl)-3-(trifluoromethyl)diaziridine

C9H9F3N2 — CID 21069870

IUPAC3-(3-methylphenyl)-3-(trifluoromethyl)diaziridine
SMILESCc1cccc(C2(C(F)(F)F)NN2)c1
InChIInChI=1S/C9H9F3N2/c1-6-3-2-4-7(5-6)8(13-14-8)9(10,11)12/h2-5,13-14H,1H3
InChIKeyGKVRSXNDVSSRTH-UHFFFAOYSA-N
MW202.18 g/mol
LogP1.82
Rot. Bonds1

About 3-(3-methylphenyl)-3-(trifluoromethyl)diaziridine

3-(3-methylphenyl)-3-(trifluoromethyl)diaziridine (PubChem CID 21069870) has the molecular formula C9H9F3N2 and a molecular weight of 202.18 g/mol. Its IUPAC name is 3-(3-methylphenyl)-3-(trifluoromethyl)diaziridine.

Molecular Properties

Compound Name3-(3-methylphenyl)-3-(trifluoromethyl)diaziridine
PubChem CID21069870
Molecular FormulaC9H9F3N2
Molecular Weight202.18 g/mol
Exact Mass202.07
IUPAC Name3-(3-methylphenyl)-3-(trifluoromethyl)diaziridine
SMILESCc1cccc(C2(C(F)(F)F)NN2)c1
InChIInChI=1S/C9H9F3N2/c1-6-3-2-4-7(5-6)8(13-14-8)9(10,11)12/h2-5,13-14H,1H3
InChIKeyGKVRSXNDVSSRTH-UHFFFAOYSA-N
XLogP1.82
TPSA43.88 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.18
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-methylphenyl)-3-(trifluoromethyl)diaziridine?
The IUPAC name of 3-(3-methylphenyl)-3-(trifluoromethyl)diaziridine (CID 21069870) is 3-(3-methylphenyl)-3-(trifluoromethyl)diaziridine.
What is the SMILES notation for 3-(3-methylphenyl)-3-(trifluoromethyl)diaziridine?
The canonical SMILES for 3-(3-methylphenyl)-3-(trifluoromethyl)diaziridine is Cc1cccc(C2(C(F)(F)F)NN2)c1.
What is the InChIKey of 3-(3-methylphenyl)-3-(trifluoromethyl)diaziridine?
The InChIKey is GKVRSXNDVSSRTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3N2/c1-6-3-2-4-7(5-6)8(13-14-8)9(10,11)12/h2-5,13-14H,1H3.
What are the key properties of 3-(3-methylphenyl)-3-(trifluoromethyl)diaziridine?
3-(3-methylphenyl)-3-(trifluoromethyl)diaziridine has a molecular weight of 202.18 g/mol, XLogP of 1.82, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylphenyl)-3-(trifluoromethyl)diaziridine is sourced from PubChem (CID 21069870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).