4-[4-[2-[1,1-bis(4-chlorophenyl)ethyl-methylamino]ethoxy]phenyl]-1,1,1-trifluorobut-3-en-2-one

C27H24Cl2F3NO2 — CID 70122792

IUPAC4-[4-[2-[1,1-bis(4-chlorophenyl)ethyl-methylamino]ethoxy]phenyl]-1,1,1-trifluorobut-3-en-2-one
SMILESCN(CCOc1ccc(C=CC(=O)C(F)(F)F)cc1)C(C)(c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C27H24Cl2F3NO2/c1-26(20-6-10-22(28)11-7-20,21-8-12-23(29)13-9-21)33(2)17-18-35-24-14-3-19(4-15-24)5-16-25(34)27(30,31)32/h3-16H,17-18H2,1-2H3
InChIKeyLMRRJBJZHYOKST-UHFFFAOYSA-N
MW522.39 g/mol
LogP7.41
Rot. Bonds9

About 4-[4-[2-[1,1-bis(4-chlorophenyl)ethyl-methylamino]ethoxy]phenyl]-1,1,1-trifluorobut-3-en-2-one

4-[4-[2-[1,1-bis(4-chlorophenyl)ethyl-methylamino]ethoxy]phenyl]-1,1,1-trifluorobut-3-en-2-one (PubChem CID 70122792) has the molecular formula C27H24Cl2F3NO2 and a molecular weight of 522.39 g/mol. Its IUPAC name is 4-[4-[2-[1,1-bis(4-chlorophenyl)ethyl-methylamino]ethoxy]phenyl]-1,1,1-trifluorobut-3-en-2-one.

Molecular Properties

Compound Name4-[4-[2-[1,1-bis(4-chlorophenyl)ethyl-methylamino]ethoxy]phenyl]-1,1,1-trifluorobut-3-en-2-one
PubChem CID70122792
Molecular FormulaC27H24Cl2F3NO2
Molecular Weight522.39 g/mol
Exact Mass521.11
IUPAC Name4-[4-[2-[1,1-bis(4-chlorophenyl)ethyl-methylamino]ethoxy]phenyl]-1,1,1-trifluorobut-3-en-2-one
SMILESCN(CCOc1ccc(C=CC(=O)C(F)(F)F)cc1)C(C)(c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C27H24Cl2F3NO2/c1-26(20-6-10-22(28)11-7-20,21-8-12-23(29)13-9-21)33(2)17-18-35-24-14-3-19(4-15-24)5-16-25(34)27(30,31)32/h3-16H,17-18H2,1-2H3
InChIKeyLMRRJBJZHYOKST-UHFFFAOYSA-N
XLogP7.41
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.39
LogP ≤ 57.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-[4-(4,4,4-trifluoro-3-oxobut-1-enyl)phenoxy]acetate
CID 57277064
tert-butyl 3-[4-[2-(dimethylamino)ethoxy]phenyl]prop-2-enoate
CID 69301263
2-amino-N-[2-(4-chlorophenoxy)ethyl]-3,3,3-trifluoro-N,2-dimethylpropanamide
CID 79793142
2-bromo-N-[2-(4-chlorophenoxy)ethyl]-N,2-dimethylpropanamide
CID 115649486
(E)-1-(4-chlorophenyl)-4-hydroxy-4-methylpent-1-en-3-one
CID 794751
(E)-5-(4-chlorophenoxy)-3-(trifluoromethyl)pent-2-enoic acid
CID 82534886
(2R)-2-amino-N-[2-(4-chlorophenoxy)ethyl]-N,3,3-trimethylbutanamide
CID 103929089
(E)-3-(4-tert-butylphenyl)-1-[4-(4,4,4-trifluorobutoxy)phenyl]prop-2-en-1-one
CID 129017227
3-[4-[2-[1,1-bis(2-chlorophenyl)ethyl-methylamino]ethoxy]phenyl]-2,2-difluoropropanoic acid
CID 22345536
(2S)-1-(4-chlorophenyl)-2-[4-[2-(dimethylamino)ethoxy]phenyl]propan-2-ol
CID 125466418
3-[4-[2-[2-(dimethylamino)ethyl-methylamino]ethoxy]phenyl]prop-2-enoic acid
CID 76951172
(E)-3-(4-chlorophenyl)-N-(4-propoxyphenyl)prop-2-enamide
CID 17195487

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[1,1-bis(4-chlorophenyl)ethyl-methylamino]ethoxy]phenyl]-1,1,1-trifluorobut-3-en-2-one?
The IUPAC name of 4-[4-[2-[1,1-bis(4-chlorophenyl)ethyl-methylamino]ethoxy]phenyl]-1,1,1-trifluorobut-3-en-2-one (CID 70122792) is 4-[4-[2-[1,1-bis(4-chlorophenyl)ethyl-methylamino]ethoxy]phenyl]-1,1,1-trifluorobut-3-en-2-one.
What is the SMILES notation for 4-[4-[2-[1,1-bis(4-chlorophenyl)ethyl-methylamino]ethoxy]phenyl]-1,1,1-trifluorobut-3-en-2-one?
The canonical SMILES for 4-[4-[2-[1,1-bis(4-chlorophenyl)ethyl-methylamino]ethoxy]phenyl]-1,1,1-trifluorobut-3-en-2-one is CN(CCOc1ccc(C=CC(=O)C(F)(F)F)cc1)C(C)(c1ccc(Cl)cc1)c1ccc(Cl)cc1.
What is the InChIKey of 4-[4-[2-[1,1-bis(4-chlorophenyl)ethyl-methylamino]ethoxy]phenyl]-1,1,1-trifluorobut-3-en-2-one?
The InChIKey is LMRRJBJZHYOKST-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24Cl2F3NO2/c1-26(20-6-10-22(28)11-7-20,21-8-12-23(29)13-9-21)33(2)17-18-35-24-14-3-19(4-15-24)5-16-25(34)27(30,31)32/h3-16H,17-18H2,1-2H3.
What are the key properties of 4-[4-[2-[1,1-bis(4-chlorophenyl)ethyl-methylamino]ethoxy]phenyl]-1,1,1-trifluorobut-3-en-2-one?
4-[4-[2-[1,1-bis(4-chlorophenyl)ethyl-methylamino]ethoxy]phenyl]-1,1,1-trifluorobut-3-en-2-one has a molecular weight of 522.39 g/mol, XLogP of 7.41, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-[1,1-bis(4-chlorophenyl)ethyl-methylamino]ethoxy]phenyl]-1,1,1-trifluorobut-3-en-2-one is sourced from PubChem (CID 70122792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).