tert-butyl 3-[2,2,2-trifluoro-1-[2-(trifluoromethyl)phenyl]ethylidene]azetidine-1-carboxylate

C17H17F6NO2 — CID 90799725

IUPACtert-butyl 3-[2,2,2-trifluoro-1-[2-(trifluoromethyl)phenyl]ethylidene]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(=C(c2ccccc2C(F)(F)F)C(F)(F)F)C1
InChIInChI=1S/C17H17F6NO2/c1-15(2,3)26-14(25)24-8-10(9-24)13(17(21,22)23)11-6-4-5-7-12(11)16(18,19)20/h4-7H,8-9H2,1-3H3
InChIKeyHXRNRCCFURNWMC-UHFFFAOYSA-N
MW381.32 g/mol
LogP5.27
Rot. Bonds1

About tert-butyl 3-[2,2,2-trifluoro-1-[2-(trifluoromethyl)phenyl]ethylidene]azetidine-1-carboxylate

tert-butyl 3-[2,2,2-trifluoro-1-[2-(trifluoromethyl)phenyl]ethylidene]azetidine-1-carboxylate (PubChem CID 90799725) has the molecular formula C17H17F6NO2 and a molecular weight of 381.32 g/mol. Its IUPAC name is tert-butyl 3-[2,2,2-trifluoro-1-[2-(trifluoromethyl)phenyl]ethylidene]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[2,2,2-trifluoro-1-[2-(trifluoromethyl)phenyl]ethylidene]azetidine-1-carboxylate
PubChem CID90799725
Molecular FormulaC17H17F6NO2
Molecular Weight381.32 g/mol
Exact Mass381.12
IUPAC Nametert-butyl 3-[2,2,2-trifluoro-1-[2-(trifluoromethyl)phenyl]ethylidene]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(=C(c2ccccc2C(F)(F)F)C(F)(F)F)C1
InChIInChI=1S/C17H17F6NO2/c1-15(2,3)26-14(25)24-8-10(9-24)13(17(21,22)23)11-6-4-5-7-12(11)16(18,19)20/h4-7H,8-9H2,1-3H3
InChIKeyHXRNRCCFURNWMC-UHFFFAOYSA-N
XLogP5.27
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.32
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

tert-butyl 3-[[2-(trifluoromethyl)phenyl]methylidene]azetidine-1-carboxylate
CID 68851855
tert-butyl (3S)-3-[cyclohexyl-[2-(trifluoromethyl)benzoyl]amino]pyrrolidine-1-carboxylate
CID 58646901
tert-butyl 3-(1-phenylethylidene)azetidine-1-carboxylate
CID 156785803
tert-butyl 4-[2-fluoro-3-(trifluoromethyl)benzoyl]piperidine-1-carboxylate
CID 58817540
tert-butyl (3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 118674798
tert-butyl 3-[2-(trifluoromethyl)phenyl]sulfanylpyrrolidine-1-carboxylate
CID 156543555
(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[2-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid
CID 2762151
tert-butyl 2-[cyclopropyl(hydroxy)methyl]-3-oxo-3-[2-(trifluoromethyl)phenyl]propanoate
CID 139835041
tert-butyl 5-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]-1,3-dihydroisoindole-2-carboxylate
CID 59536542
tert-butyl (3S,4S)-3-(aminomethyl)-4-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate
CID 57365020
(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[2-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylate
CID 7145940
tert-butyl 4-[[2-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carboxylate
CID 55987776

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2,2,2-trifluoro-1-[2-(trifluoromethyl)phenyl]ethylidene]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[2,2,2-trifluoro-1-[2-(trifluoromethyl)phenyl]ethylidene]azetidine-1-carboxylate (CID 90799725) is tert-butyl 3-[2,2,2-trifluoro-1-[2-(trifluoromethyl)phenyl]ethylidene]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[2,2,2-trifluoro-1-[2-(trifluoromethyl)phenyl]ethylidene]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[2,2,2-trifluoro-1-[2-(trifluoromethyl)phenyl]ethylidene]azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(=C(c2ccccc2C(F)(F)F)C(F)(F)F)C1.
What is the InChIKey of tert-butyl 3-[2,2,2-trifluoro-1-[2-(trifluoromethyl)phenyl]ethylidene]azetidine-1-carboxylate?
The InChIKey is HXRNRCCFURNWMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F6NO2/c1-15(2,3)26-14(25)24-8-10(9-24)13(17(21,22)23)11-6-4-5-7-12(11)16(18,19)20/h4-7H,8-9H2,1-3H3.
What are the key properties of tert-butyl 3-[2,2,2-trifluoro-1-[2-(trifluoromethyl)phenyl]ethylidene]azetidine-1-carboxylate?
tert-butyl 3-[2,2,2-trifluoro-1-[2-(trifluoromethyl)phenyl]ethylidene]azetidine-1-carboxylate has a molecular weight of 381.32 g/mol, XLogP of 5.27, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2,2,2-trifluoro-1-[2-(trifluoromethyl)phenyl]ethylidene]azetidine-1-carboxylate is sourced from PubChem (CID 90799725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).