tert-butyl 3-[(E)-2-[2-fluoro-6-(trifluoromethyl)phenyl]ethenyl]azetidine-1-carboxylate;tert-butyl 3-[2-[2-fluoro-6-(trifluoromethyl)phenyl]ethyl]azetidine-1-carboxylate

C34H40F8N2O4 — CID 175763360

IUPACtert-butyl 3-[(E)-2-[2-fluoro-6-(trifluoromethyl)phenyl]ethenyl]azetidine-1-carboxylate;tert-butyl 3-[2-[2-fluoro-6-(trifluoromethyl)phenyl]ethyl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(/C=C/c2c(F)cccc2C(F)(F)F)C1.CC(C)(C)OC(=O)N1CC(CCc2c(F)cccc2C(F)(F)F)C1
InChIInChI=1S/C17H21F4NO2.C17H19F4NO2/c2*1-16(2,3)24-15(23)22-9-11(10-22)7-8-12-13(17(19,20)21)5-4-6-14(12)18/h4-6,11H,7-10H2,1-3H3;4-8,11H,9-10H2,1-3H3/b;8-7+
InChIKeyJKYVIQWCGHCTIS-ILHSMLOTSA-N
MW692.69 g/mol
LogP9.37
Rot. Bonds5

About tert-butyl 3-[(E)-2-[2-fluoro-6-(trifluoromethyl)phenyl]ethenyl]azetidine-1-carboxylate;tert-butyl 3-[2-[2-fluoro-6-(trifluoromethyl)phenyl]ethyl]azetidine-1-carboxylate

tert-butyl 3-[(E)-2-[2-fluoro-6-(trifluoromethyl)phenyl]ethenyl]azetidine-1-carboxylate;tert-butyl 3-[2-[2-fluoro-6-(trifluoromethyl)phenyl]ethyl]azetidine-1-carboxylate (PubChem CID 175763360) has the molecular formula C34H40F8N2O4 and a molecular weight of 692.69 g/mol. Its IUPAC name is tert-butyl 3-[(E)-2-[2-fluoro-6-(trifluoromethyl)phenyl]ethenyl]azetidine-1-carboxylate;tert-butyl 3-[2-[2-fluoro-6-(trifluoromethyl)phenyl]ethyl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(E)-2-[2-fluoro-6-(trifluoromethyl)phenyl]ethenyl]azetidine-1-carboxylate;tert-butyl 3-[2-[2-fluoro-6-(trifluoromethyl)phenyl]ethyl]azetidine-1-carboxylate
PubChem CID175763360
Molecular FormulaC34H40F8N2O4
Molecular Weight692.69 g/mol
Exact Mass692.29
IUPAC Nametert-butyl 3-[(E)-2-[2-fluoro-6-(trifluoromethyl)phenyl]ethenyl]azetidine-1-carboxylate;tert-butyl 3-[2-[2-fluoro-6-(trifluoromethyl)phenyl]ethyl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(/C=C/c2c(F)cccc2C(F)(F)F)C1.CC(C)(C)OC(=O)N1CC(CCc2c(F)cccc2C(F)(F)F)C1
InChIInChI=1S/C17H21F4NO2.C17H19F4NO2/c2*1-16(2,3)24-15(23)22-9-11(10-22)7-8-12-13(17(19,20)21)5-4-6-14(12)18/h4-6,11H,7-10H2,1-3H3;4-8,11H,9-10H2,1-3H3/b;8-7+
InChIKeyJKYVIQWCGHCTIS-ILHSMLOTSA-N
XLogP9.37
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.69
LogP ≤ 59.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl 3-[(E)-2-[2-fluoro-6-(trifluoromethyl)phenyl]ethenyl]azetidine-1-carboxylate;tert-butyl 3-[2-[2-fluoro-6-(trifluoromethyl)phenyl]ethyl]azetidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 3-(2-pyrimidin-2-ylethyl)azetidine-1-carboxylate
CID 152975023
tert-butyl 4-ethyl-9-(trifluoromethyl)-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate
CID 135123401
tert-butyl 4-[2-(2-fluorophenyl)ethyl]piperidine-1-carboxylate
CID 134385677
tert-butyl 3-[(2-amino-6-fluorophenoxy)methyl]azetidine-1-carboxylate
CID 155289011
tert-butyl 3-[[2-(trifluoromethyl)phenyl]sulfanylmethyl]pyrrolidine-1-carboxylate
CID 169320002
tert-butyl 3-[2-[2-acetyl-4-(trifluoromethyl)phenyl]ethyl]azetidine-1-carboxylate
CID 146380757
tert-butyl 3-[[2-(trifluoromethyl)phenoxy]methyl]pyrrolidine-1-carboxylate
CID 24902819
(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[2-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid
CID 2762151
tert-butyl 3-[3-(3-acetylphenyl)-3,3-difluoropropyl]azetidine-1-carboxylate
CID 169313317
tert-butyl 4-[(E)-2-(2-fluorophenyl)ethenyl]piperidine-1-carboxylate
CID 59686411
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-[3-(trifluoromethyl)phenyl]sulfonylpropyl]azetidine-1-carboxylate
CID 68525453

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(E)-2-[2-fluoro-6-(trifluoromethyl)phenyl]ethenyl]azetidine-1-carboxylate;tert-butyl 3-[2-[2-fluoro-6-(trifluoromethyl)phenyl]ethyl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(E)-2-[2-fluoro-6-(trifluoromethyl)phenyl]ethenyl]azetidine-1-carboxylate;tert-butyl 3-[2-[2-fluoro-6-(trifluoromethyl)phenyl]ethyl]azetidine-1-carboxylate (CID 175763360) is tert-butyl 3-[(E)-2-[2-fluoro-6-(trifluoromethyl)phenyl]ethenyl]azetidine-1-carboxylate;tert-butyl 3-[2-[2-fluoro-6-(trifluoromethyl)phenyl]ethyl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(E)-2-[2-fluoro-6-(trifluoromethyl)phenyl]ethenyl]azetidine-1-carboxylate;tert-butyl 3-[2-[2-fluoro-6-(trifluoromethyl)phenyl]ethyl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(E)-2-[2-fluoro-6-(trifluoromethyl)phenyl]ethenyl]azetidine-1-carboxylate;tert-butyl 3-[2-[2-fluoro-6-(trifluoromethyl)phenyl]ethyl]azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(/C=C/c2c(F)cccc2C(F)(F)F)C1.CC(C)(C)OC(=O)N1CC(CCc2c(F)cccc2C(F)(F)F)C1.
What is the InChIKey of tert-butyl 3-[(E)-2-[2-fluoro-6-(trifluoromethyl)phenyl]ethenyl]azetidine-1-carboxylate;tert-butyl 3-[2-[2-fluoro-6-(trifluoromethyl)phenyl]ethyl]azetidine-1-carboxylate?
The InChIKey is JKYVIQWCGHCTIS-ILHSMLOTSA-N. The full InChI is InChI=1S/C17H21F4NO2.C17H19F4NO2/c2*1-16(2,3)24-15(23)22-9-11(10-22)7-8-12-13(17(19,20)21)5-4-6-14(12)18/h4-6,11H,7-10H2,1-3H3;4-8,11H,9-10H2,1-3H3/b;8-7+.
What are the key properties of tert-butyl 3-[(E)-2-[2-fluoro-6-(trifluoromethyl)phenyl]ethenyl]azetidine-1-carboxylate;tert-butyl 3-[2-[2-fluoro-6-(trifluoromethyl)phenyl]ethyl]azetidine-1-carboxylate?
tert-butyl 3-[(E)-2-[2-fluoro-6-(trifluoromethyl)phenyl]ethenyl]azetidine-1-carboxylate;tert-butyl 3-[2-[2-fluoro-6-(trifluoromethyl)phenyl]ethyl]azetidine-1-carboxylate has a molecular weight of 692.69 g/mol, XLogP of 9.37, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(E)-2-[2-fluoro-6-(trifluoromethyl)phenyl]ethenyl]azetidine-1-carboxylate;tert-butyl 3-[2-[2-fluoro-6-(trifluoromethyl)phenyl]ethyl]azetidine-1-carboxylate is sourced from PubChem (CID 175763360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).