1-(4-tert-butyl-2-fluorophenyl)-3-[4-(trifluoromethyl)phenyl]pyrrolidine

C21H23F4N — CID 155764118

IUPAC1-(4-tert-butyl-2-fluorophenyl)-3-[4-(trifluoromethyl)phenyl]pyrrolidine
SMILESCC(C)(C)c1ccc(N2CCC(c3ccc(C(F)(F)F)cc3)C2)c(F)c1
InChIInChI=1S/C21H23F4N/c1-20(2,3)17-8-9-19(18(22)12-17)26-11-10-15(13-26)14-4-6-16(7-5-14)21(23,24)25/h4-9,12,15H,10-11,13H2,1-3H3
InChIKeyIWQQMGREUFDIME-UHFFFAOYSA-N
MW365.41 g/mol
LogP6.14
Rot. Bonds2

About 1-(4-tert-butyl-2-fluorophenyl)-3-[4-(trifluoromethyl)phenyl]pyrrolidine

1-(4-tert-butyl-2-fluorophenyl)-3-[4-(trifluoromethyl)phenyl]pyrrolidine (PubChem CID 155764118) has the molecular formula C21H23F4N and a molecular weight of 365.41 g/mol. Its IUPAC name is 1-(4-tert-butyl-2-fluorophenyl)-3-[4-(trifluoromethyl)phenyl]pyrrolidine.

Molecular Properties

Compound Name1-(4-tert-butyl-2-fluorophenyl)-3-[4-(trifluoromethyl)phenyl]pyrrolidine
PubChem CID155764118
Molecular FormulaC21H23F4N
Molecular Weight365.41 g/mol
Exact Mass365.18
IUPAC Name1-(4-tert-butyl-2-fluorophenyl)-3-[4-(trifluoromethyl)phenyl]pyrrolidine
SMILESCC(C)(C)c1ccc(N2CCC(c3ccc(C(F)(F)F)cc3)C2)c(F)c1
InChIInChI=1S/C21H23F4N/c1-20(2,3)17-8-9-19(18(22)12-17)26-11-10-15(13-26)14-4-6-16(7-5-14)21(23,24)25/h4-9,12,15H,10-11,13H2,1-3H3
InChIKeyIWQQMGREUFDIME-UHFFFAOYSA-N
XLogP6.14
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.41
LogP ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butyl-2-fluorophenyl)-3-[4-(trifluoromethyl)phenyl]pyrrolidine?
The IUPAC name of 1-(4-tert-butyl-2-fluorophenyl)-3-[4-(trifluoromethyl)phenyl]pyrrolidine (CID 155764118) is 1-(4-tert-butyl-2-fluorophenyl)-3-[4-(trifluoromethyl)phenyl]pyrrolidine.
What is the SMILES notation for 1-(4-tert-butyl-2-fluorophenyl)-3-[4-(trifluoromethyl)phenyl]pyrrolidine?
The canonical SMILES for 1-(4-tert-butyl-2-fluorophenyl)-3-[4-(trifluoromethyl)phenyl]pyrrolidine is CC(C)(C)c1ccc(N2CCC(c3ccc(C(F)(F)F)cc3)C2)c(F)c1.
What is the InChIKey of 1-(4-tert-butyl-2-fluorophenyl)-3-[4-(trifluoromethyl)phenyl]pyrrolidine?
The InChIKey is IWQQMGREUFDIME-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F4N/c1-20(2,3)17-8-9-19(18(22)12-17)26-11-10-15(13-26)14-4-6-16(7-5-14)21(23,24)25/h4-9,12,15H,10-11,13H2,1-3H3.
What are the key properties of 1-(4-tert-butyl-2-fluorophenyl)-3-[4-(trifluoromethyl)phenyl]pyrrolidine?
1-(4-tert-butyl-2-fluorophenyl)-3-[4-(trifluoromethyl)phenyl]pyrrolidine has a molecular weight of 365.41 g/mol, XLogP of 6.14, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butyl-2-fluorophenyl)-3-[4-(trifluoromethyl)phenyl]pyrrolidine is sourced from PubChem (CID 155764118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).