tert-butyl 3-[4-(trifluoromethyl)phenyl]aziridine-2-carboxylate

C14H16F3NO2 — CID 146012805

IUPACtert-butyl 3-[4-(trifluoromethyl)phenyl]aziridine-2-carboxylate
SMILESCC(C)(C)OC(=O)C1NC1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C14H16F3NO2/c1-13(2,3)20-12(19)11-10(18-11)8-4-6-9(7-5-8)14(15,16)17/h4-7,10-11,18H,1-3H3
InChIKeyDDSDSDHFCWJEOX-UHFFFAOYSA-N
MW287.28 g/mol
LogP3.06
Rot. Bonds2

About tert-butyl 3-[4-(trifluoromethyl)phenyl]aziridine-2-carboxylate

tert-butyl 3-[4-(trifluoromethyl)phenyl]aziridine-2-carboxylate (PubChem CID 146012805) has the molecular formula C14H16F3NO2 and a molecular weight of 287.28 g/mol. Its IUPAC name is tert-butyl 3-[4-(trifluoromethyl)phenyl]aziridine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[4-(trifluoromethyl)phenyl]aziridine-2-carboxylate
PubChem CID146012805
Molecular FormulaC14H16F3NO2
Molecular Weight287.28 g/mol
Exact Mass287.11
IUPAC Nametert-butyl 3-[4-(trifluoromethyl)phenyl]aziridine-2-carboxylate
SMILESCC(C)(C)OC(=O)C1NC1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C14H16F3NO2/c1-13(2,3)20-12(19)11-10(18-11)8-4-6-9(7-5-8)14(15,16)17/h4-7,10-11,18H,1-3H3
InChIKeyDDSDSDHFCWJEOX-UHFFFAOYSA-N
XLogP3.06
TPSA48.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.28
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2R,3R)-3-(3-fluorophenyl)aziridine-2-carboxylate
CID 86767337
5-[(2-methylpropan-2-yl)oxycarbonyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid
CID 68606601
tert-butyl N-[(2S,3R)-2-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]carbamate
CID 132562193
tert-butyl 3-iodo-5-(trifluoromethyl)-2,3-dihydro-1H-indole-2-carboxylate
CID 174617613
methyl (3aS,4S,6S,6aR)-1,1-dioxo-6-[4-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydrooxathiolo[3,4-c]pyrrole-4-carboxylate
CID 155930919
tert-butyl 2-[[4-[4-(trifluoromethyl)phenyl]phenyl]methylamino]acetate
CID 69158393
tert-butyl (2R,3S,4S,5R)-4-nitro-3,5-diphenylpyrrolidine-2-carboxylate
CID 135027204
tert-butyl (2S,3R)-1-(4-methylphenyl)sulfinyl-3-[4-(trifluoromethyl)phenyl]aziridine-2-carboxylate
CID 100991718
tert-butyl (3R,4R)-3-(aminomethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate
CID 57364947
tert-butyl (4S)-4-methyl-2-[4-(trifluoromethyl)phenyl]piperidine-1-carboxylate
CID 172506899
1-O-tert-butyl 2-O-methyl (2S,5R)-5-[4-(trifluoromethyl)phenyl]pyrrolidine-1,2-dicarboxylate
CID 170902801
tert-butyl 2-[4-(trifluoromethyl)phenyl]piperidine-1-carboxylate
CID 102106848

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-(trifluoromethyl)phenyl]aziridine-2-carboxylate?
The IUPAC name of tert-butyl 3-[4-(trifluoromethyl)phenyl]aziridine-2-carboxylate (CID 146012805) is tert-butyl 3-[4-(trifluoromethyl)phenyl]aziridine-2-carboxylate.
What is the SMILES notation for tert-butyl 3-[4-(trifluoromethyl)phenyl]aziridine-2-carboxylate?
The canonical SMILES for tert-butyl 3-[4-(trifluoromethyl)phenyl]aziridine-2-carboxylate is CC(C)(C)OC(=O)C1NC1c1ccc(C(F)(F)F)cc1.
What is the InChIKey of tert-butyl 3-[4-(trifluoromethyl)phenyl]aziridine-2-carboxylate?
The InChIKey is DDSDSDHFCWJEOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3NO2/c1-13(2,3)20-12(19)11-10(18-11)8-4-6-9(7-5-8)14(15,16)17/h4-7,10-11,18H,1-3H3.
What are the key properties of tert-butyl 3-[4-(trifluoromethyl)phenyl]aziridine-2-carboxylate?
tert-butyl 3-[4-(trifluoromethyl)phenyl]aziridine-2-carboxylate has a molecular weight of 287.28 g/mol, XLogP of 3.06, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[4-(trifluoromethyl)phenyl]aziridine-2-carboxylate is sourced from PubChem (CID 146012805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).