1-(3,3-difluorocyclobutyl)-3-phenyl-3-(trifluoromethyl)diaziridine

C12H11F5N2 — CID 155405337

IUPAC1-(3,3-difluorocyclobutyl)-3-phenyl-3-(trifluoromethyl)diaziridine
SMILESFC1(F)CC(N2NC2(c2ccccc2)C(F)(F)F)C1
InChIInChI=1S/C12H11F5N2/c13-10(14)6-9(7-10)19-11(18-19,12(15,16)17)8-4-2-1-3-5-8/h1-5,9,18H,6-7H2
InChIKeyXRSPECXJWTXXAY-UHFFFAOYSA-N
MW278.22 g/mol
LogP3.02
Rot. Bonds2

About 1-(3,3-difluorocyclobutyl)-3-phenyl-3-(trifluoromethyl)diaziridine

1-(3,3-difluorocyclobutyl)-3-phenyl-3-(trifluoromethyl)diaziridine (PubChem CID 155405337) has the molecular formula C12H11F5N2 and a molecular weight of 278.22 g/mol. Its IUPAC name is 1-(3,3-difluorocyclobutyl)-3-phenyl-3-(trifluoromethyl)diaziridine.

Molecular Properties

Compound Name1-(3,3-difluorocyclobutyl)-3-phenyl-3-(trifluoromethyl)diaziridine
PubChem CID155405337
Molecular FormulaC12H11F5N2
Molecular Weight278.22 g/mol
Exact Mass278.08
IUPAC Name1-(3,3-difluorocyclobutyl)-3-phenyl-3-(trifluoromethyl)diaziridine
SMILESFC1(F)CC(N2NC2(c2ccccc2)C(F)(F)F)C1
InChIInChI=1S/C12H11F5N2/c13-10(14)6-9(7-10)19-11(18-19,12(15,16)17)8-4-2-1-3-5-8/h1-5,9,18H,6-7H2
InChIKeyXRSPECXJWTXXAY-UHFFFAOYSA-N
XLogP3.02
TPSA24.95 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.22
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-cyclopentyl-3-phenyl-3-(trifluoromethyl)diaziridine
CID 155405332
1-cyclohexyl-3-phenyl-3-(trifluoromethyl)diaziridine
CID 155405334
1-(1-adamantyl)-3-phenyl-3-(trifluoromethyl)diaziridine
CID 164935332
[(1S,2R)-2-phenyl-1-(trifluoromethyl)cyclopropyl]benzene
CID 132581964
(2S)-2-fluoro-2-phenylcyclopropan-1-amine
CID 155890824
2-fluoro-2-phenylcyclopropane-1-carbonitrile
CID 102180676
5-phenyl-5-(trifluoromethyl)tetrazole
CID 69382702
4,4,5-triphenyl-5-(trifluoromethyl)-1H-imidazole
CID 173192380
2,2-difluoro-3-phenyl-3-(trifluoromethyl)oxirane
CID 14874563
7-phenyl-7-(trifluoromethyl)cyclohepta-1,3,5-triene
CID 122232924
[1-(1-fluoroethyl)cyclopropyl]benzene
CID 84716993
2-phenyl-2-(trifluoromethyl)-1,3-dihydrobenzimidazole
CID 86257544

Frequently Asked Questions

What is the IUPAC name of 1-(3,3-difluorocyclobutyl)-3-phenyl-3-(trifluoromethyl)diaziridine?
The IUPAC name of 1-(3,3-difluorocyclobutyl)-3-phenyl-3-(trifluoromethyl)diaziridine (CID 155405337) is 1-(3,3-difluorocyclobutyl)-3-phenyl-3-(trifluoromethyl)diaziridine.
What is the SMILES notation for 1-(3,3-difluorocyclobutyl)-3-phenyl-3-(trifluoromethyl)diaziridine?
The canonical SMILES for 1-(3,3-difluorocyclobutyl)-3-phenyl-3-(trifluoromethyl)diaziridine is FC1(F)CC(N2NC2(c2ccccc2)C(F)(F)F)C1.
What is the InChIKey of 1-(3,3-difluorocyclobutyl)-3-phenyl-3-(trifluoromethyl)diaziridine?
The InChIKey is XRSPECXJWTXXAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F5N2/c13-10(14)6-9(7-10)19-11(18-19,12(15,16)17)8-4-2-1-3-5-8/h1-5,9,18H,6-7H2.
What are the key properties of 1-(3,3-difluorocyclobutyl)-3-phenyl-3-(trifluoromethyl)diaziridine?
1-(3,3-difluorocyclobutyl)-3-phenyl-3-(trifluoromethyl)diaziridine has a molecular weight of 278.22 g/mol, XLogP of 3.02, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-difluorocyclobutyl)-3-phenyl-3-(trifluoromethyl)diaziridine is sourced from PubChem (CID 155405337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).