ethyl 2-bromo-2-[4-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]phenyl]acetate

C18H16BrF3O2S — CID 51349998

IUPACethyl 2-bromo-2-[4-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]phenyl]acetate
SMILESCCOC(=O)C(Br)c1ccc(CSc2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C18H16BrF3O2S/c1-2-24-17(23)16(19)13-8-6-12(7-9-13)11-25-15-5-3-4-14(10-15)18(20,21)22/h3-10,16H,2,11H2,1H3
InChIKeyYUAHHIROCQSAGT-UHFFFAOYSA-N
MW433.29 g/mol
LogP6.00
Rot. Bonds6

About ethyl 2-bromo-2-[4-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]phenyl]acetate

ethyl 2-bromo-2-[4-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]phenyl]acetate (PubChem CID 51349998) has the molecular formula C18H16BrF3O2S and a molecular weight of 433.29 g/mol. Its IUPAC name is ethyl 2-bromo-2-[4-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-bromo-2-[4-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]phenyl]acetate
PubChem CID51349998
Molecular FormulaC18H16BrF3O2S
Molecular Weight433.29 g/mol
Exact Mass432.00
IUPAC Nameethyl 2-bromo-2-[4-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]phenyl]acetate
SMILESCCOC(=O)C(Br)c1ccc(CSc2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C18H16BrF3O2S/c1-2-24-17(23)16(19)13-8-6-12(7-9-13)11-25-15-5-3-4-14(10-15)18(20,21)22/h3-10,16H,2,11H2,1H3
InChIKeyYUAHHIROCQSAGT-UHFFFAOYSA-N
XLogP6.00
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.29
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl 2-bromo-2-[4-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]phenyl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Benzenesulfonyl(4-trifluoromethylphenyl)acetic acid, ethyl ester
CID 6421238
Ethyl 2-(4-bromophenyl)sulfanyl-2-phenyl-2-(trifluoromethylsulfanyl)acetate
CID 146164907
Ethyl 2,2-difluoro-4-phenyl-4-phenylsulfanylbutanoate
CID 177849913
Ethyl 4-fluoro-alpha-[[(2-fluorophenyl)thio]methyl]benzeneacetate
CID 19927552
Methyl 2-bromo-2-[4-(trifluoromethylsulfanyl)phenyl]acetate
CID 23549388
2-(2-Isopropylsulfanyl-4'-trifluoromethyl-biphenyl-4-yl)-butyric acid ethyl ester
CID 58150515
2-[2-(Propane-2-sulfonyl)-4'-trifluoromethyl-biphenyl-4-yl]-butyric acid ethyl ester
CID 58150542
Bromo-(3-methylsulfanyl-5-trifluoromethyl-phenyl)-acetic acid methyl ester
CID 59713000
Ethyl 2-[3-propylsulfonyl-4-[4-(trifluoromethyl)phenyl]phenyl]butanoate
CID 66940372
Ethyl 2-[4-[3-[3-(trifluoromethyl)phenyl]sulfonylpropyl]phenyl]acetate
CID 141559687
Ethane;methyl 2-[3-[3-[2-fluoro-4-(trifluoromethyl)phenyl]phenyl]sulfanylphenyl]acetate
CID 145473161
Methyl 2-acetylsulfanyl-2-[4-(trifluoromethyl)phenyl]acetate;methyl 2-bromo-2-[4-(trifluoromethyl)phenyl]acetate;methyl 2-sulfanyl-2-[4-(trifluoromethyl)phenyl]acetate
CID 160621454

Frequently Asked Questions

What is the IUPAC name of ethyl 2-bromo-2-[4-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]phenyl]acetate?
The IUPAC name of ethyl 2-bromo-2-[4-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]phenyl]acetate (CID 51349998) is ethyl 2-bromo-2-[4-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]phenyl]acetate.
What is the SMILES notation for ethyl 2-bromo-2-[4-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]phenyl]acetate?
The canonical SMILES for ethyl 2-bromo-2-[4-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]phenyl]acetate is CCOC(=O)C(Br)c1ccc(CSc2cccc(C(F)(F)F)c2)cc1.
What is the InChIKey of ethyl 2-bromo-2-[4-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]phenyl]acetate?
The InChIKey is YUAHHIROCQSAGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrF3O2S/c1-2-24-17(23)16(19)13-8-6-12(7-9-13)11-25-15-5-3-4-14(10-15)18(20,21)22/h3-10,16H,2,11H2,1H3.
What are the key properties of ethyl 2-bromo-2-[4-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]phenyl]acetate?
ethyl 2-bromo-2-[4-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]phenyl]acetate has a molecular weight of 433.29 g/mol, XLogP of 6.00, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-bromo-2-[4-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]phenyl]acetate is sourced from PubChem (CID 51349998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).