phenyl-[3-(trifluoromethyl)aziridin-2-yl]methanone

C10H8F3NO — CID 15651888

IUPACphenyl-[3-(trifluoromethyl)aziridin-2-yl]methanone
SMILESO=C(c1ccccc1)C1NC1C(F)(F)F
InChIInChI=1S/C10H8F3NO/c11-10(12,13)9-7(14-9)8(15)6-4-2-1-3-5-6/h1-5,7,9,14H
InChIKeyXKVLALUGGJHXBA-UHFFFAOYSA-N
MW215.17 g/mol
LogP1.77
Rot. Bonds2

About phenyl-[3-(trifluoromethyl)aziridin-2-yl]methanone

phenyl-[3-(trifluoromethyl)aziridin-2-yl]methanone (PubChem CID 15651888) has the molecular formula C10H8F3NO and a molecular weight of 215.17 g/mol. Its IUPAC name is phenyl-[3-(trifluoromethyl)aziridin-2-yl]methanone.

Molecular Properties

Compound Namephenyl-[3-(trifluoromethyl)aziridin-2-yl]methanone
PubChem CID15651888
Molecular FormulaC10H8F3NO
Molecular Weight215.17 g/mol
Exact Mass215.06
IUPAC Namephenyl-[3-(trifluoromethyl)aziridin-2-yl]methanone
SMILESO=C(c1ccccc1)C1NC1C(F)(F)F
InChIInChI=1S/C10H8F3NO/c11-10(12,13)9-7(14-9)8(15)6-4-2-1-3-5-6/h1-5,7,9,14H
InChIKeyXKVLALUGGJHXBA-UHFFFAOYSA-N
XLogP1.77
TPSA39.01 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.17
LogP ≤ 51.77
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

[(2S,3R)-3-tert-butylaziridin-2-yl]-phenylmethanone
CID 11148391
2,2-difluoro-1,3-diphenylpropane-1,3-dione
CID 3317886
[(2S,3R)-3-[(E)-hex-1-enyl]aziridin-2-yl]-phenylmethanone
CID 46223892
[(2S,3R)-3-[(E)-pent-3-enyl]aziridin-2-yl]-phenylmethanone
CID 101408834
[(1R,2S,3R)-2-(benzenesulfonyl)-3-(trifluoromethyl)cyclopropyl]-phenylmethanone
CID 54577912
[3-(furan-2-yl)aziridin-2-yl]-phenylmethanone
CID 101449094
2-(9H-fluoren-9-yl)-2,2-difluoro-1-phenylethanone
CID 156695088
2-benzoyl-2-fluorobutanoic acid
CID 57285727
1-phenyl-2,2-bis(trifluoromethyl)butan-1-one
CID 71529526
phenyl-[(2S)-pyrrolidin-2-yl]methanone;2,2,2-trifluoroacetic acid
CID 21080202
(4-benzoylcyclohexyl)-phenylmethanone
CID 24722598
[(1R,2R)-2-benzoylcyclopropyl]-phenylmethanone
CID 12564065

Frequently Asked Questions

What is the IUPAC name of phenyl-[3-(trifluoromethyl)aziridin-2-yl]methanone?
The IUPAC name of phenyl-[3-(trifluoromethyl)aziridin-2-yl]methanone (CID 15651888) is phenyl-[3-(trifluoromethyl)aziridin-2-yl]methanone.
What is the SMILES notation for phenyl-[3-(trifluoromethyl)aziridin-2-yl]methanone?
The canonical SMILES for phenyl-[3-(trifluoromethyl)aziridin-2-yl]methanone is O=C(c1ccccc1)C1NC1C(F)(F)F.
What is the InChIKey of phenyl-[3-(trifluoromethyl)aziridin-2-yl]methanone?
The InChIKey is XKVLALUGGJHXBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F3NO/c11-10(12,13)9-7(14-9)8(15)6-4-2-1-3-5-6/h1-5,7,9,14H.
What are the key properties of phenyl-[3-(trifluoromethyl)aziridin-2-yl]methanone?
phenyl-[3-(trifluoromethyl)aziridin-2-yl]methanone has a molecular weight of 215.17 g/mol, XLogP of 1.77, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl-[3-(trifluoromethyl)aziridin-2-yl]methanone is sourced from PubChem (CID 15651888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).