1-[4-pyrrolidin-1-yl-2,5-bis[(E)-3,3,3-trifluoroprop-1-enyl]phenyl]pyrrolidine

C20H22F6N2 — CID 102408630

IUPAC1-[4-pyrrolidin-1-yl-2,5-bis[(E)-3,3,3-trifluoroprop-1-enyl]phenyl]pyrrolidine
SMILESFC(F)(F)/C=C/c1cc(N2CCCC2)c(/C=C/C(F)(F)F)cc1N1CCCC1
InChIInChI=1S/C20H22F6N2/c21-19(22,23)7-5-15-14-18(28-11-3-4-12-28)16(6-8-20(24,25)26)13-17(15)27-9-1-2-10-27/h5-8,13-14H,1-4,9-12H2/b7-5+,8-6+
InChIKeyDQOAYHICMAXRDB-KQQUZDAGSA-N
MW404.40 g/mol
LogP6.04
Rot. Bonds4

About 1-[4-pyrrolidin-1-yl-2,5-bis[(E)-3,3,3-trifluoroprop-1-enyl]phenyl]pyrrolidine

1-[4-pyrrolidin-1-yl-2,5-bis[(E)-3,3,3-trifluoroprop-1-enyl]phenyl]pyrrolidine (PubChem CID 102408630) has the molecular formula C20H22F6N2 and a molecular weight of 404.40 g/mol. Its IUPAC name is 1-[4-pyrrolidin-1-yl-2,5-bis[(E)-3,3,3-trifluoroprop-1-enyl]phenyl]pyrrolidine.

Molecular Properties

Compound Name1-[4-pyrrolidin-1-yl-2,5-bis[(E)-3,3,3-trifluoroprop-1-enyl]phenyl]pyrrolidine
PubChem CID102408630
Molecular FormulaC20H22F6N2
Molecular Weight404.40 g/mol
Exact Mass404.17
IUPAC Name1-[4-pyrrolidin-1-yl-2,5-bis[(E)-3,3,3-trifluoroprop-1-enyl]phenyl]pyrrolidine
SMILESFC(F)(F)/C=C/c1cc(N2CCCC2)c(/C=C/C(F)(F)F)cc1N1CCCC1
InChIInChI=1S/C20H22F6N2/c21-19(22,23)7-5-15-14-18(28-11-3-4-12-28)16(6-8-20(24,25)26)13-17(15)27-9-1-2-10-27/h5-8,13-14H,1-4,9-12H2/b7-5+,8-6+
InChIKeyDQOAYHICMAXRDB-KQQUZDAGSA-N
XLogP6.04
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.40
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[4-pyrrolidin-1-yl-2,5-bis[(E)-3,3,3-trifluoroprop-1-enyl]phenyl]pyrrolidine?
The IUPAC name of 1-[4-pyrrolidin-1-yl-2,5-bis[(E)-3,3,3-trifluoroprop-1-enyl]phenyl]pyrrolidine (CID 102408630) is 1-[4-pyrrolidin-1-yl-2,5-bis[(E)-3,3,3-trifluoroprop-1-enyl]phenyl]pyrrolidine.
What is the SMILES notation for 1-[4-pyrrolidin-1-yl-2,5-bis[(E)-3,3,3-trifluoroprop-1-enyl]phenyl]pyrrolidine?
The canonical SMILES for 1-[4-pyrrolidin-1-yl-2,5-bis[(E)-3,3,3-trifluoroprop-1-enyl]phenyl]pyrrolidine is FC(F)(F)/C=C/c1cc(N2CCCC2)c(/C=C/C(F)(F)F)cc1N1CCCC1.
What is the InChIKey of 1-[4-pyrrolidin-1-yl-2,5-bis[(E)-3,3,3-trifluoroprop-1-enyl]phenyl]pyrrolidine?
The InChIKey is DQOAYHICMAXRDB-KQQUZDAGSA-N. The full InChI is InChI=1S/C20H22F6N2/c21-19(22,23)7-5-15-14-18(28-11-3-4-12-28)16(6-8-20(24,25)26)13-17(15)27-9-1-2-10-27/h5-8,13-14H,1-4,9-12H2/b7-5+,8-6+.
What are the key properties of 1-[4-pyrrolidin-1-yl-2,5-bis[(E)-3,3,3-trifluoroprop-1-enyl]phenyl]pyrrolidine?
1-[4-pyrrolidin-1-yl-2,5-bis[(E)-3,3,3-trifluoroprop-1-enyl]phenyl]pyrrolidine has a molecular weight of 404.40 g/mol, XLogP of 6.04, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-pyrrolidin-1-yl-2,5-bis[(E)-3,3,3-trifluoroprop-1-enyl]phenyl]pyrrolidine is sourced from PubChem (CID 102408630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).