2-[[2-methoxy-5-methylsulfanyl-4-(trifluoromethoxy)phenyl]methyl]pyrrolidine

C14H18F3NO2S — CID 178136877

IUPAC2-[[2-methoxy-5-methylsulfanyl-4-(trifluoromethoxy)phenyl]methyl]pyrrolidine
SMILESCOc1cc(OC(F)(F)F)c(SC)cc1CC1CCCN1
InChIInChI=1S/C14H18F3NO2S/c1-19-11-8-12(20-14(15,16)17)13(21-2)7-9(11)6-10-4-3-5-18-10/h7-8,10,18H,3-6H2,1-2H3
InChIKeyVYMJCVYPQAWGJT-UHFFFAOYSA-N
MW321.36 g/mol
LogP3.61
Rot. Bonds5

About 2-[[2-methoxy-5-methylsulfanyl-4-(trifluoromethoxy)phenyl]methyl]pyrrolidine

2-[[2-methoxy-5-methylsulfanyl-4-(trifluoromethoxy)phenyl]methyl]pyrrolidine (PubChem CID 178136877) has the molecular formula C14H18F3NO2S and a molecular weight of 321.36 g/mol. Its IUPAC name is 2-[[2-methoxy-5-methylsulfanyl-4-(trifluoromethoxy)phenyl]methyl]pyrrolidine.

Molecular Properties

Compound Name2-[[2-methoxy-5-methylsulfanyl-4-(trifluoromethoxy)phenyl]methyl]pyrrolidine
PubChem CID178136877
Molecular FormulaC14H18F3NO2S
Molecular Weight321.36 g/mol
Exact Mass321.10
IUPAC Name2-[[2-methoxy-5-methylsulfanyl-4-(trifluoromethoxy)phenyl]methyl]pyrrolidine
SMILESCOc1cc(OC(F)(F)F)c(SC)cc1CC1CCCN1
InChIInChI=1S/C14H18F3NO2S/c1-19-11-8-12(20-14(15,16)17)13(21-2)7-9(11)6-10-4-3-5-18-10/h7-8,10,18H,3-6H2,1-2H3
InChIKeyVYMJCVYPQAWGJT-UHFFFAOYSA-N
XLogP3.61
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.36
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[5-(difluoromethyl)-2,4-dimethoxyphenyl]methyl]piperidine
CID 117459514
2-[[5-(1-fluoroethyl)-2,4-dimethoxyphenyl]methyl]piperidine
CID 117451779
2-[[5-(1-fluoroethyl)-2-methoxyphenyl]methyl]pyrrolidine
CID 84700259
2-[[4-(difluoromethyl)-2,5-dimethoxyphenyl]methyl]piperidine
CID 117459511
2-[[2,5-bis(methylsulfanyl)-4-(trifluoromethyl)phenyl]methyl]piperidine
CID 178136976
2-[(4,5-dimethyl-2-methylsulfanylphenyl)methyl]pyrrolidine
CID 117343802
2-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]pyrrolidine
CID 117396171
2-[(2-fluoro-4-methyl-5-methylsulfanylphenyl)methyl]pyrrolidine
CID 117351620
(2S)-2-[[2,5-dimethoxy-4-(propoxymethyl)phenyl]methyl]pyrrolidine
CID 178136967
2-[(2,5-difluoro-3-methoxyphenyl)methyl]piperidine
CID 117355169
2-[(2,4-dimethoxy-3-methylsulfanylphenyl)methyl]pyrrolidine
CID 117422294
2-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]piperidine
CID 117413167

Frequently Asked Questions

What is the IUPAC name of 2-[[2-methoxy-5-methylsulfanyl-4-(trifluoromethoxy)phenyl]methyl]pyrrolidine?
The IUPAC name of 2-[[2-methoxy-5-methylsulfanyl-4-(trifluoromethoxy)phenyl]methyl]pyrrolidine (CID 178136877) is 2-[[2-methoxy-5-methylsulfanyl-4-(trifluoromethoxy)phenyl]methyl]pyrrolidine.
What is the SMILES notation for 2-[[2-methoxy-5-methylsulfanyl-4-(trifluoromethoxy)phenyl]methyl]pyrrolidine?
The canonical SMILES for 2-[[2-methoxy-5-methylsulfanyl-4-(trifluoromethoxy)phenyl]methyl]pyrrolidine is COc1cc(OC(F)(F)F)c(SC)cc1CC1CCCN1.
What is the InChIKey of 2-[[2-methoxy-5-methylsulfanyl-4-(trifluoromethoxy)phenyl]methyl]pyrrolidine?
The InChIKey is VYMJCVYPQAWGJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3NO2S/c1-19-11-8-12(20-14(15,16)17)13(21-2)7-9(11)6-10-4-3-5-18-10/h7-8,10,18H,3-6H2,1-2H3.
What are the key properties of 2-[[2-methoxy-5-methylsulfanyl-4-(trifluoromethoxy)phenyl]methyl]pyrrolidine?
2-[[2-methoxy-5-methylsulfanyl-4-(trifluoromethoxy)phenyl]methyl]pyrrolidine has a molecular weight of 321.36 g/mol, XLogP of 3.61, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-methoxy-5-methylsulfanyl-4-(trifluoromethoxy)phenyl]methyl]pyrrolidine is sourced from PubChem (CID 178136877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).