[2,2-difluoro-3,3-bis(trifluoromethyl)aziridin-1-yl]-phenylmethanone

C11H5F8NO — CID 569308

IUPAC[2,2-difluoro-3,3-bis(trifluoromethyl)aziridin-1-yl]-phenylmethanone
SMILESO=C(c1ccccc1)N1C(F)(F)C1(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C11H5F8NO/c12-9(13,14)8(10(15,16)17)11(18,19)20(8)7(21)6-4-2-1-3-5-6/h1-5H
InChIKeyVFANXPTWSPJOPQ-UHFFFAOYSA-N
MW319.15 g/mol
LogP3.60
Rot. Bonds1

About [2,2-difluoro-3,3-bis(trifluoromethyl)aziridin-1-yl]-phenylmethanone

[2,2-difluoro-3,3-bis(trifluoromethyl)aziridin-1-yl]-phenylmethanone (PubChem CID 569308) has the molecular formula C11H5F8NO and a molecular weight of 319.15 g/mol. Its IUPAC name is [2,2-difluoro-3,3-bis(trifluoromethyl)aziridin-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[2,2-difluoro-3,3-bis(trifluoromethyl)aziridin-1-yl]-phenylmethanone
PubChem CID569308
Molecular FormulaC11H5F8NO
Molecular Weight319.15 g/mol
Exact Mass319.02
IUPAC Name[2,2-difluoro-3,3-bis(trifluoromethyl)aziridin-1-yl]-phenylmethanone
SMILESO=C(c1ccccc1)N1C(F)(F)C1(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C11H5F8NO/c12-9(13,14)8(10(15,16)17)11(18,19)20(8)7(21)6-4-2-1-3-5-6/h1-5H
InChIKeyVFANXPTWSPJOPQ-UHFFFAOYSA-N
XLogP3.60
TPSA20.08 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.15
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

[(5R)-5-hydroxy-3,5-bis(trifluoromethyl)-4H-pyrazol-1-yl]-phenylmethanone
CID 685721
benzoic acid;chromium
CID 139063467
dimethyl 1-benzoyl-3,3-dimethylaziridine-2,2-dicarboxylate
CID 166446380
2,2-difluoro-1,3-diphenylpropane-1,3-dione
CID 3317886
methyl (4R,5R)-3-benzoyl-4-fluoro-2,2,5-trimethyl-1,3-oxazolidine-4-carboxylate
CID 11277841
(3-hydroxy-2,2-dimethylaziridin-1-yl)-phenylmethanone
CID 151500520
(6,9-dibenzoyl-3,6,9-triazatetracyclo[6.1.0.02,4.05,7]nonan-3-yl)-phenylmethanone
CID 12599630
benzoic acid;zirconium
CID 173089080
CID 87090637
CID 87090637
CID 87293530
CID 87293530
benzoic acid;trihydrate
CID 157398339
cyclodecapentaenecarboxylic acid;methane
CID 162272407

Frequently Asked Questions

What is the IUPAC name of [2,2-difluoro-3,3-bis(trifluoromethyl)aziridin-1-yl]-phenylmethanone?
The IUPAC name of [2,2-difluoro-3,3-bis(trifluoromethyl)aziridin-1-yl]-phenylmethanone (CID 569308) is [2,2-difluoro-3,3-bis(trifluoromethyl)aziridin-1-yl]-phenylmethanone.
What is the SMILES notation for [2,2-difluoro-3,3-bis(trifluoromethyl)aziridin-1-yl]-phenylmethanone?
The canonical SMILES for [2,2-difluoro-3,3-bis(trifluoromethyl)aziridin-1-yl]-phenylmethanone is O=C(c1ccccc1)N1C(F)(F)C1(C(F)(F)F)C(F)(F)F.
What is the InChIKey of [2,2-difluoro-3,3-bis(trifluoromethyl)aziridin-1-yl]-phenylmethanone?
The InChIKey is VFANXPTWSPJOPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H5F8NO/c12-9(13,14)8(10(15,16)17)11(18,19)20(8)7(21)6-4-2-1-3-5-6/h1-5H.
What are the key properties of [2,2-difluoro-3,3-bis(trifluoromethyl)aziridin-1-yl]-phenylmethanone?
[2,2-difluoro-3,3-bis(trifluoromethyl)aziridin-1-yl]-phenylmethanone has a molecular weight of 319.15 g/mol, XLogP of 3.60, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [2,2-difluoro-3,3-bis(trifluoromethyl)aziridin-1-yl]-phenylmethanone is sourced from PubChem (CID 569308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).