benzyl 3-[4-[(Z)-3-[3,4-dichloro-5-(trifluoromethyl)phenyl]-4,4,4-trifluorobut-2-enoyl]phenyl]-3-fluoroazetidine-1-carboxylate

C28H18Cl2F7NO3 — CID 71680487

IUPACbenzyl 3-[4-[(Z)-3-[3,4-dichloro-5-(trifluoromethyl)phenyl]-4,4,4-trifluorobut-2-enoyl]phenyl]-3-fluoroazetidine-1-carboxylate
SMILESO=C(/C=C(/c1cc(Cl)c(Cl)c(C(F)(F)F)c1)C(F)(F)F)c1ccc(C2(F)CN(C(=O)OCc3ccccc3)C2)cc1
InChIInChI=1S/C28H18Cl2F7NO3/c29-22-11-18(10-21(24(22)30)28(35,36)37)20(27(32,33)34)12-23(39)17-6-8-19(9-7-17)26(31)14-38(15-26)25(40)41-13-16-4-2-1-3-5-16/h1-12H,13-15H2/b20-12-
InChIKeyZKNMRXCLOHJVIG-NDENLUEZSA-N
MW620.35 g/mol
LogP8.66
Rot. Bonds6

About benzyl 3-[4-[(Z)-3-[3,4-dichloro-5-(trifluoromethyl)phenyl]-4,4,4-trifluorobut-2-enoyl]phenyl]-3-fluoroazetidine-1-carboxylate

benzyl 3-[4-[(Z)-3-[3,4-dichloro-5-(trifluoromethyl)phenyl]-4,4,4-trifluorobut-2-enoyl]phenyl]-3-fluoroazetidine-1-carboxylate (PubChem CID 71680487) has the molecular formula C28H18Cl2F7NO3 and a molecular weight of 620.35 g/mol. Its IUPAC name is benzyl 3-[4-[(Z)-3-[3,4-dichloro-5-(trifluoromethyl)phenyl]-4,4,4-trifluorobut-2-enoyl]phenyl]-3-fluoroazetidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 3-[4-[(Z)-3-[3,4-dichloro-5-(trifluoromethyl)phenyl]-4,4,4-trifluorobut-2-enoyl]phenyl]-3-fluoroazetidine-1-carboxylate
PubChem CID71680487
Molecular FormulaC28H18Cl2F7NO3
Molecular Weight620.35 g/mol
Exact Mass619.06
IUPAC Namebenzyl 3-[4-[(Z)-3-[3,4-dichloro-5-(trifluoromethyl)phenyl]-4,4,4-trifluorobut-2-enoyl]phenyl]-3-fluoroazetidine-1-carboxylate
SMILESO=C(/C=C(/c1cc(Cl)c(Cl)c(C(F)(F)F)c1)C(F)(F)F)c1ccc(C2(F)CN(C(=O)OCc3ccccc3)C2)cc1
InChIInChI=1S/C28H18Cl2F7NO3/c29-22-11-18(10-21(24(22)30)28(35,36)37)20(27(32,33)34)12-23(39)17-6-8-19(9-7-17)26(31)14-38(15-26)25(40)41-13-16-4-2-1-3-5-16/h1-12H,13-15H2/b20-12-
InChIKeyZKNMRXCLOHJVIG-NDENLUEZSA-N
XLogP8.66
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.35
LogP ≤ 58.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze benzyl 3-[4-[(Z)-3-[3,4-dichloro-5-(trifluoromethyl)phenyl]-4,4,4-trifluorobut-2-enoyl]phenyl]-3-fluoroazetidine-1-carboxylate with MolForge

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Related Compounds

benzyl 3-[4-[3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-2-enoyl]phenyl]-3-fluoroazetidine-1-carboxylate
CID 78147799
benzyl 3-fluoro-3-formylazetidine-1-carboxylate
CID 105498785
3-phenyl-1-phenylmethoxycarbonylazetidine-3-carboxylic acid
CID 118998171
benzyl 3-(4-acetylphenyl)-3-hydroxyazetidine-1-carboxylate
CID 71680317
3-(hydroxymethyl)-1-phenylmethoxycarbonylazetidine-3-carboxylic acid
CID 68530600
benzyl 3-[2-(dimethylamino)-1,1-difluoro-2-oxoethyl]-3-hydroxyazetidine-1-carboxylate
CID 154873938
benzyl 2-amino-2-oxo-2λ6-thia-6-azaspiro[3.3]hept-2-ene-6-carboxylate
CID 123460651
benzyl 4-[2-(trifluoromethyl)benzoyl]piperazine-1-carboxylate
CID 108569496
3-methyl-1-phenylmethoxycarbonylazetidine-3-carboxylate
CID 91666202
benzyl 3-[[[1-(2,4-dichlorophenyl)-2,2,2-trifluoroethylidene]amino]methyl]azetidine-1-carboxylate
CID 146380615
benzyl 4-[4-nitro-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate
CID 130303006
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[4-[(Z)-3-[3,4-dichloro-5-(trifluoromethyl)phenyl]-4,4,4-trifluorobut-2-enoyl]phenyl]-3-fluoroazetidine-1-carboxylate?
The IUPAC name of benzyl 3-[4-[(Z)-3-[3,4-dichloro-5-(trifluoromethyl)phenyl]-4,4,4-trifluorobut-2-enoyl]phenyl]-3-fluoroazetidine-1-carboxylate (CID 71680487) is benzyl 3-[4-[(Z)-3-[3,4-dichloro-5-(trifluoromethyl)phenyl]-4,4,4-trifluorobut-2-enoyl]phenyl]-3-fluoroazetidine-1-carboxylate.
What is the SMILES notation for benzyl 3-[4-[(Z)-3-[3,4-dichloro-5-(trifluoromethyl)phenyl]-4,4,4-trifluorobut-2-enoyl]phenyl]-3-fluoroazetidine-1-carboxylate?
The canonical SMILES for benzyl 3-[4-[(Z)-3-[3,4-dichloro-5-(trifluoromethyl)phenyl]-4,4,4-trifluorobut-2-enoyl]phenyl]-3-fluoroazetidine-1-carboxylate is O=C(/C=C(/c1cc(Cl)c(Cl)c(C(F)(F)F)c1)C(F)(F)F)c1ccc(C2(F)CN(C(=O)OCc3ccccc3)C2)cc1.
What is the InChIKey of benzyl 3-[4-[(Z)-3-[3,4-dichloro-5-(trifluoromethyl)phenyl]-4,4,4-trifluorobut-2-enoyl]phenyl]-3-fluoroazetidine-1-carboxylate?
The InChIKey is ZKNMRXCLOHJVIG-NDENLUEZSA-N. The full InChI is InChI=1S/C28H18Cl2F7NO3/c29-22-11-18(10-21(24(22)30)28(35,36)37)20(27(32,33)34)12-23(39)17-6-8-19(9-7-17)26(31)14-38(15-26)25(40)41-13-16-4-2-1-3-5-16/h1-12H,13-15H2/b20-12-.
What are the key properties of benzyl 3-[4-[(Z)-3-[3,4-dichloro-5-(trifluoromethyl)phenyl]-4,4,4-trifluorobut-2-enoyl]phenyl]-3-fluoroazetidine-1-carboxylate?
benzyl 3-[4-[(Z)-3-[3,4-dichloro-5-(trifluoromethyl)phenyl]-4,4,4-trifluorobut-2-enoyl]phenyl]-3-fluoroazetidine-1-carboxylate has a molecular weight of 620.35 g/mol, XLogP of 8.66, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[4-[(Z)-3-[3,4-dichloro-5-(trifluoromethyl)phenyl]-4,4,4-trifluorobut-2-enoyl]phenyl]-3-fluoroazetidine-1-carboxylate is sourced from PubChem (CID 71680487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).