tert-butyl 3-fluoro-3-[4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-2-enoyl]phenyl]azetidine-1-carboxylate

C24H20Cl3F4NO3 — CID 78147743

IUPACtert-butyl 3-fluoro-3-[4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-2-enoyl]phenyl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(F)(c2ccc(C(=O)C=C(c3cc(Cl)c(Cl)c(Cl)c3)C(F)(F)F)cc2)C1
InChIInChI=1S/C24H20Cl3F4NO3/c1-22(2,3)35-21(34)32-11-23(28,12-32)15-6-4-13(5-7-15)19(33)10-16(24(29,30)31)14-8-17(25)20(27)18(26)9-14/h4-10H,11-12H2,1-3H3
InChIKeyUHFMZDBMCPKXQH-UHFFFAOYSA-N
MW552.78 g/mol
LogP7.89
Rot. Bonds4

About tert-butyl 3-fluoro-3-[4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-2-enoyl]phenyl]azetidine-1-carboxylate

tert-butyl 3-fluoro-3-[4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-2-enoyl]phenyl]azetidine-1-carboxylate (PubChem CID 78147743) has the molecular formula C24H20Cl3F4NO3 and a molecular weight of 552.78 g/mol. Its IUPAC name is tert-butyl 3-fluoro-3-[4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-2-enoyl]phenyl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-fluoro-3-[4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-2-enoyl]phenyl]azetidine-1-carboxylate
PubChem CID78147743
Molecular FormulaC24H20Cl3F4NO3
Molecular Weight552.78 g/mol
Exact Mass551.04
IUPAC Nametert-butyl 3-fluoro-3-[4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-2-enoyl]phenyl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(F)(c2ccc(C(=O)C=C(c3cc(Cl)c(Cl)c(Cl)c3)C(F)(F)F)cc2)C1
InChIInChI=1S/C24H20Cl3F4NO3/c1-22(2,3)35-21(34)32-11-23(28,12-32)15-6-4-13(5-7-15)19(33)10-16(24(29,30)31)14-8-17(25)20(27)18(26)9-14/h4-10H,11-12H2,1-3H3
InChIKeyUHFMZDBMCPKXQH-UHFFFAOYSA-N
XLogP7.89
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.78
LogP ≤ 57.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 6-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-2-enoyl]spiro[1H-2-benzofuran-3,3'-azetidine]-1'-carboxylate
CID 118252743
tert-butyl 3-fluoro-3-[4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-1,2-dihydropyrrol-5-yl]phenyl]azetidine-1-carboxylate
CID 90014466
1-[3-fluoro-3-[4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]azetidin-1-yl]ethanone
CID 90013786
4-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-2-enoyl]-2-methylbenzoic acid
CID 141356807
methyl 2-methyl-5-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-2-enoyl]furan-3-carboxylate
CID 125498132
tert-butyl 3-(3,4-dichlorophenyl)-3-formylpiperidine-1-carboxylate
CID 87531508
tert-butyl 4-(4-carbonochloridoyl-2-chlorophenyl)piperazine-1-carboxylate;3-chloro-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid
CID 161281509
tert-butyl 3-[3-ethyl-5-(hydroxymethyl)phenyl]-3-fluoroazetidine-1-carboxylate
CID 156737294
tert-butyl 6-(3-chloro-4-fluorophenyl)-2,6-diazaspiro[3.3]heptane-2-carboxylate
CID 168920700
tert-butyl 4-(3,4-dichlorophenyl)-4-formylpiperidine-1-carboxylate
CID 89112068
tert-butyl 6-(4-chloro-3-fluorophenyl)-2,6-diazaspiro[3.3]heptane-2-carboxylate
CID 142586786
tert-butyl 3-[4-(3,4-dichloro-2-fluoroanilino)quinazolin-6-yl]-3-hydroxyazetidine-1-carboxylate
CID 166538617

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-fluoro-3-[4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-2-enoyl]phenyl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-fluoro-3-[4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-2-enoyl]phenyl]azetidine-1-carboxylate (CID 78147743) is tert-butyl 3-fluoro-3-[4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-2-enoyl]phenyl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-fluoro-3-[4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-2-enoyl]phenyl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-fluoro-3-[4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-2-enoyl]phenyl]azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(F)(c2ccc(C(=O)C=C(c3cc(Cl)c(Cl)c(Cl)c3)C(F)(F)F)cc2)C1.
What is the InChIKey of tert-butyl 3-fluoro-3-[4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-2-enoyl]phenyl]azetidine-1-carboxylate?
The InChIKey is UHFMZDBMCPKXQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20Cl3F4NO3/c1-22(2,3)35-21(34)32-11-23(28,12-32)15-6-4-13(5-7-15)19(33)10-16(24(29,30)31)14-8-17(25)20(27)18(26)9-14/h4-10H,11-12H2,1-3H3.
What are the key properties of tert-butyl 3-fluoro-3-[4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-2-enoyl]phenyl]azetidine-1-carboxylate?
tert-butyl 3-fluoro-3-[4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-2-enoyl]phenyl]azetidine-1-carboxylate has a molecular weight of 552.78 g/mol, XLogP of 7.89, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-fluoro-3-[4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-2-enoyl]phenyl]azetidine-1-carboxylate is sourced from PubChem (CID 78147743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).