tert-butyl 3-[[2-(trifluoromethyl)phenyl]methylidene]azetidine-1-carboxylate

C16H18F3NO2 — CID 68851855

IUPACtert-butyl 3-[[2-(trifluoromethyl)phenyl]methylidene]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(=Cc2ccccc2C(F)(F)F)C1
InChIInChI=1S/C16H18F3NO2/c1-15(2,3)22-14(21)20-9-11(10-20)8-12-6-4-5-7-13(12)16(17,18)19/h4-8H,9-10H2,1-3H3
InChIKeyQRKQWVYATUUZHJ-UHFFFAOYSA-N
MW313.32 g/mol
LogP4.34
Rot. Bonds1

About tert-butyl 3-[[2-(trifluoromethyl)phenyl]methylidene]azetidine-1-carboxylate

tert-butyl 3-[[2-(trifluoromethyl)phenyl]methylidene]azetidine-1-carboxylate (PubChem CID 68851855) has the molecular formula C16H18F3NO2 and a molecular weight of 313.32 g/mol. Its IUPAC name is tert-butyl 3-[[2-(trifluoromethyl)phenyl]methylidene]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[2-(trifluoromethyl)phenyl]methylidene]azetidine-1-carboxylate
PubChem CID68851855
Molecular FormulaC16H18F3NO2
Molecular Weight313.32 g/mol
Exact Mass313.13
IUPAC Nametert-butyl 3-[[2-(trifluoromethyl)phenyl]methylidene]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(=Cc2ccccc2C(F)(F)F)C1
InChIInChI=1S/C16H18F3NO2/c1-15(2,3)22-14(21)20-9-11(10-20)8-12-6-4-5-7-13(12)16(17,18)19/h4-8H,9-10H2,1-3H3
InChIKeyQRKQWVYATUUZHJ-UHFFFAOYSA-N
XLogP4.34
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.32
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

tert-butyl 3-[2,2,2-trifluoro-1-[2-(trifluoromethyl)phenyl]ethylidene]azetidine-1-carboxylate
CID 90799725
tert-butyl 3-[[6-methoxy-4-(trifluoromethyl)-3-pyridinyl]methylidene]azetidine-1-carboxylate
CID 178111885
tert-butyl 3-[(4-amino-2,6-difluorophenyl)methylidene]azetidine-1-carboxylate
CID 118903327
tert-butyl 3-[(4-bromo-2,5-dimethylphenyl)methylidene]azetidine-1-carboxylate
CID 163263064
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-(1-phenylethylidene)azetidine-1-carboxylate
CID 156785803
tert-butyl 3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylidene]azetidine-1-carboxylate
CID 164578951
tert-butyl 3-[2-(trifluoromethyl)phenyl]sulfanylpyrrolidine-1-carboxylate
CID 156543555
tert-butyl 4-(piperidin-4-ylidenemethyl)-1,3-dihydroisoindole-2-carboxylate
CID 177221301
(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[2-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid
CID 2762151
tert-butyl 5-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]-1,3-dihydroisoindole-2-carboxylate
CID 59536542
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-(trifluoromethyl)phenyl]methylidene]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[2-(trifluoromethyl)phenyl]methylidene]azetidine-1-carboxylate (CID 68851855) is tert-butyl 3-[[2-(trifluoromethyl)phenyl]methylidene]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[2-(trifluoromethyl)phenyl]methylidene]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[2-(trifluoromethyl)phenyl]methylidene]azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(=Cc2ccccc2C(F)(F)F)C1.
What is the InChIKey of tert-butyl 3-[[2-(trifluoromethyl)phenyl]methylidene]azetidine-1-carboxylate?
The InChIKey is QRKQWVYATUUZHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3NO2/c1-15(2,3)22-14(21)20-9-11(10-20)8-12-6-4-5-7-13(12)16(17,18)19/h4-8H,9-10H2,1-3H3.
What are the key properties of tert-butyl 3-[[2-(trifluoromethyl)phenyl]methylidene]azetidine-1-carboxylate?
tert-butyl 3-[[2-(trifluoromethyl)phenyl]methylidene]azetidine-1-carboxylate has a molecular weight of 313.32 g/mol, XLogP of 4.34, 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-(trifluoromethyl)phenyl]methylidene]azetidine-1-carboxylate is sourced from PubChem (CID 68851855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).