ethyl 2,2-difluoro-4-phenyl-4-(trifluoromethylsulfanyl)butanoate

C13H13F5O2S — CID 162411439

IUPACethyl 2,2-difluoro-4-phenyl-4-(trifluoromethylsulfanyl)butanoate
SMILESCCOC(=O)C(F)(F)CC(SC(F)(F)F)c1ccccc1
InChIInChI=1S/C13H13F5O2S/c1-2-20-11(19)12(14,15)8-10(21-13(16,17)18)9-6-4-3-5-7-9/h3-7,10H,2,8H2,1H3
InChIKeyCFCFSACLWOIRKF-UHFFFAOYSA-N
MW328.30 g/mol
LogP4.57
Rot. Bonds6

About ethyl 2,2-difluoro-4-phenyl-4-(trifluoromethylsulfanyl)butanoate

ethyl 2,2-difluoro-4-phenyl-4-(trifluoromethylsulfanyl)butanoate (PubChem CID 162411439) has the molecular formula C13H13F5O2S and a molecular weight of 328.30 g/mol. Its IUPAC name is ethyl 2,2-difluoro-4-phenyl-4-(trifluoromethylsulfanyl)butanoate.

Molecular Properties

Compound Nameethyl 2,2-difluoro-4-phenyl-4-(trifluoromethylsulfanyl)butanoate
PubChem CID162411439
Molecular FormulaC13H13F5O2S
Molecular Weight328.30 g/mol
Exact Mass328.06
IUPAC Nameethyl 2,2-difluoro-4-phenyl-4-(trifluoromethylsulfanyl)butanoate
SMILESCCOC(=O)C(F)(F)CC(SC(F)(F)F)c1ccccc1
InChIInChI=1S/C13H13F5O2S/c1-2-20-11(19)12(14,15)8-10(21-13(16,17)18)9-6-4-3-5-7-9/h3-7,10H,2,8H2,1H3
InChIKeyCFCFSACLWOIRKF-UHFFFAOYSA-N
XLogP4.57
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.30
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(S)-2-acetylthio-3-phenylpropanoic acid
CID 10176891
Ethyl 2,2-difluoro-2-phenylacetate
CID 10631860
Ethyl 2-benzyl-1,3-dithiane-2-carboxylate
CID 303709
(R)-2-Acetylthio-3-phenylpropionic Acid
CID 9813292
2-(2-Acetoxyethylthio)-2,2,2',4'-tetrafluoroacetophenone
CID 10710064
alpha,alpha-Difluorobenzenepropionic acid methyl ester
CID 11830430
Ethyl 3-fluoro-3-phenylpropanoate
CID 12566377
Ethyl 2-(3,4-difluorophenyl)-2,2-difluoroacetate
CID 12585536
Ethyl 4,4-difluoro-4-phenylbutanoate
CID 67245996
Methyl 4-(3,4-difluorophenyl)butanoate
CID 75532025
Benzenepropanoic acid, 2,2,2-trifluoro-1-(trifluoromethyl)ethyl ester
CID 30979342
2-Acetylthio-3-phenylpropanoic acid
CID 10751616

Frequently Asked Questions

What is the IUPAC name of ethyl 2,2-difluoro-4-phenyl-4-(trifluoromethylsulfanyl)butanoate?
The IUPAC name of ethyl 2,2-difluoro-4-phenyl-4-(trifluoromethylsulfanyl)butanoate (CID 162411439) is ethyl 2,2-difluoro-4-phenyl-4-(trifluoromethylsulfanyl)butanoate.
What is the SMILES notation for ethyl 2,2-difluoro-4-phenyl-4-(trifluoromethylsulfanyl)butanoate?
The canonical SMILES for ethyl 2,2-difluoro-4-phenyl-4-(trifluoromethylsulfanyl)butanoate is CCOC(=O)C(F)(F)CC(SC(F)(F)F)c1ccccc1.
What is the InChIKey of ethyl 2,2-difluoro-4-phenyl-4-(trifluoromethylsulfanyl)butanoate?
The InChIKey is CFCFSACLWOIRKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F5O2S/c1-2-20-11(19)12(14,15)8-10(21-13(16,17)18)9-6-4-3-5-7-9/h3-7,10H,2,8H2,1H3.
What are the key properties of ethyl 2,2-difluoro-4-phenyl-4-(trifluoromethylsulfanyl)butanoate?
ethyl 2,2-difluoro-4-phenyl-4-(trifluoromethylsulfanyl)butanoate has a molecular weight of 328.30 g/mol, XLogP of 4.57, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,2-difluoro-4-phenyl-4-(trifluoromethylsulfanyl)butanoate is sourced from PubChem (CID 162411439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).