1-[2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-4-fluorophenyl]pyrrolidine

C17H13F6NO — CID 168515552

IUPAC1-[2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-4-fluorophenyl]pyrrolidine
SMILESFc1ccc(N2CCCC2)c(Oc2c(F)cc(C(F)(F)F)cc2F)c1
InChIInChI=1S/C17H13F6NO/c18-11-3-4-14(24-5-1-2-6-24)15(9-11)25-16-12(19)7-10(8-13(16)20)17(21,22)23/h3-4,7-9H,1-2,5-6H2
InChIKeyOITISEVXVVRWNM-UHFFFAOYSA-N
MW361.29 g/mol
LogP5.52
Rot. Bonds3

About 1-[2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-4-fluorophenyl]pyrrolidine

1-[2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-4-fluorophenyl]pyrrolidine (PubChem CID 168515552) has the molecular formula C17H13F6NO and a molecular weight of 361.29 g/mol. Its IUPAC name is 1-[2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-4-fluorophenyl]pyrrolidine.

Molecular Properties

Compound Name1-[2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-4-fluorophenyl]pyrrolidine
PubChem CID168515552
Molecular FormulaC17H13F6NO
Molecular Weight361.29 g/mol
Exact Mass361.09
IUPAC Name1-[2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-4-fluorophenyl]pyrrolidine
SMILESFc1ccc(N2CCCC2)c(Oc2c(F)cc(C(F)(F)F)cc2F)c1
InChIInChI=1S/C17H13F6NO/c18-11-3-4-14(24-5-1-2-6-24)15(9-11)25-16-12(19)7-10(8-13(16)20)17(21,22)23/h3-4,7-9H,1-2,5-6H2
InChIKeyOITISEVXVVRWNM-UHFFFAOYSA-N
XLogP5.52
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.29
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[3-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-2-methylphenyl]pyrrolidine
CID 168515576
1-[4,5-dichloro-2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]phenyl]pyrrolidine
CID 168512832
2-(azocan-1-yl)-5-fluoroaniline
CID 28799703
2-(azepan-1-yl)-5-fluoroaniline
CID 6485407
5-fluoro-2-piperidin-1-ylaniline
CID 6485403
1-(2,5-difluorophenyl)piperidine
CID 22638080
1-(2-chloro-4-fluorophenyl)piperidine
CID 174904360
1-[2-phenylmethoxy-3,5-bis(trifluoromethyl)phenyl]pyrrolidine
CID 171507515
N-(5-fluoro-2-pyrrolidin-1-ylphenyl)-4-(trifluoromethyl)benzamide
CID 113092377
2-pyrrolidin-1-yl-4-(trifluoromethyl)benzenethiol
CID 144965090
3-[2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-4-fluoroanilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168557169
2-[4-(4-fluorophenyl)piperazin-1-yl]-5-(trifluoromethyl)aniline
CID 19627015

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-4-fluorophenyl]pyrrolidine?
The IUPAC name of 1-[2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-4-fluorophenyl]pyrrolidine (CID 168515552) is 1-[2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-4-fluorophenyl]pyrrolidine.
What is the SMILES notation for 1-[2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-4-fluorophenyl]pyrrolidine?
The canonical SMILES for 1-[2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-4-fluorophenyl]pyrrolidine is Fc1ccc(N2CCCC2)c(Oc2c(F)cc(C(F)(F)F)cc2F)c1.
What is the InChIKey of 1-[2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-4-fluorophenyl]pyrrolidine?
The InChIKey is OITISEVXVVRWNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F6NO/c18-11-3-4-14(24-5-1-2-6-24)15(9-11)25-16-12(19)7-10(8-13(16)20)17(21,22)23/h3-4,7-9H,1-2,5-6H2.
What are the key properties of 1-[2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-4-fluorophenyl]pyrrolidine?
1-[2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-4-fluorophenyl]pyrrolidine has a molecular weight of 361.29 g/mol, XLogP of 5.52, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-4-fluorophenyl]pyrrolidine is sourced from PubChem (CID 168515552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).