1-[3-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-2-methylphenyl]pyrrolidine

C18H16F5NO — CID 168515576

IUPAC1-[3-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-2-methylphenyl]pyrrolidine
SMILESCc1c(Oc2c(F)cc(C(F)(F)F)cc2F)cccc1N1CCCC1
InChIInChI=1S/C18H16F5NO/c1-11-15(24-7-2-3-8-24)5-4-6-16(11)25-17-13(19)9-12(10-14(17)20)18(21,22)23/h4-6,9-10H,2-3,7-8H2,1H3
InChIKeyWVVZZBXCNXXCHE-UHFFFAOYSA-N
MW357.32 g/mol
LogP5.68
Rot. Bonds3

About 1-[3-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-2-methylphenyl]pyrrolidine

1-[3-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-2-methylphenyl]pyrrolidine (PubChem CID 168515576) has the molecular formula C18H16F5NO and a molecular weight of 357.32 g/mol. Its IUPAC name is 1-[3-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-2-methylphenyl]pyrrolidine.

Molecular Properties

Compound Name1-[3-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-2-methylphenyl]pyrrolidine
PubChem CID168515576
Molecular FormulaC18H16F5NO
Molecular Weight357.32 g/mol
Exact Mass357.12
IUPAC Name1-[3-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-2-methylphenyl]pyrrolidine
SMILESCc1c(Oc2c(F)cc(C(F)(F)F)cc2F)cccc1N1CCCC1
InChIInChI=1S/C18H16F5NO/c1-11-15(24-7-2-3-8-24)5-4-6-16(11)25-17-13(19)9-12(10-14(17)20)18(21,22)23/h4-6,9-10H,2-3,7-8H2,1H3
InChIKeyWVVZZBXCNXXCHE-UHFFFAOYSA-N
XLogP5.68
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.32
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-4-fluorophenyl]pyrrolidine
CID 168515552
1-[4,5-dichloro-2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]phenyl]pyrrolidine
CID 168512832
2-(2-bromo-3-fluorophenoxy)-1,3-difluoro-5-(trifluoromethyl)benzene
CID 169337177
1-[3-fluoro-2-(trifluoromethyl)phenyl]pyrrolidine
CID 71651474
5-[[2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-6-fluoroanilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168540586
dimethyl 1-[2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-6-methylphenyl]azepine-2,3-dicarboxylate
CID 168650235
40,41-dimethyl-1,20-diazatricyclo[18.18.4.239,42]tetratetraconta-39,41,43-triene
CID 177473830
N-[4-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-3-fluorophenyl]formamide
CID 168651705
2-pyrrolidin-1-yl-4-(trifluoromethyl)benzenethiol
CID 144965090
2-(2-fluoro-6-pyrrolidin-1-ylphenyl)propan-2-amine
CID 117318641
N-[(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)methylideneamino]-3-(trifluoromethyl)benzamide
CID 4620646
1-[2-phenylmethoxy-3,5-bis(trifluoromethyl)phenyl]pyrrolidine
CID 171507515

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-2-methylphenyl]pyrrolidine?
The IUPAC name of 1-[3-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-2-methylphenyl]pyrrolidine (CID 168515576) is 1-[3-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-2-methylphenyl]pyrrolidine.
What is the SMILES notation for 1-[3-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-2-methylphenyl]pyrrolidine?
The canonical SMILES for 1-[3-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-2-methylphenyl]pyrrolidine is Cc1c(Oc2c(F)cc(C(F)(F)F)cc2F)cccc1N1CCCC1.
What is the InChIKey of 1-[3-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-2-methylphenyl]pyrrolidine?
The InChIKey is WVVZZBXCNXXCHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F5NO/c1-11-15(24-7-2-3-8-24)5-4-6-16(11)25-17-13(19)9-12(10-14(17)20)18(21,22)23/h4-6,9-10H,2-3,7-8H2,1H3.
What are the key properties of 1-[3-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-2-methylphenyl]pyrrolidine?
1-[3-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-2-methylphenyl]pyrrolidine has a molecular weight of 357.32 g/mol, XLogP of 5.68, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-2-methylphenyl]pyrrolidine is sourced from PubChem (CID 168515576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).