(2R)-2-[bis[3,5-bis(trifluoromethyl)phenyl]-methoxymethyl]pyrrolidine

C22H17F12NO — CID 71310618

IUPAC(2R)-2-[bis[3,5-bis(trifluoromethyl)phenyl]-methoxymethyl]pyrrolidine
SMILESCOC(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H]1CCCN1
InChIInChI=1S/C22H17F12NO/c1-36-18(17-3-2-4-35-17,11-5-13(19(23,24)25)9-14(6-11)20(26,27)28)12-7-15(21(29,30)31)10-16(8-12)22(32,33)34/h5-10,17,35H,2-4H2,1H3/t17-/m1/s1
InChIKeyRYJLVSIPISGUEB-QGZVFWFLSA-N
MW539.36 g/mol
LogP7.40
Rot. Bonds4

About (2R)-2-[bis[3,5-bis(trifluoromethyl)phenyl]-methoxymethyl]pyrrolidine

(2R)-2-[bis[3,5-bis(trifluoromethyl)phenyl]-methoxymethyl]pyrrolidine (PubChem CID 71310618) has the molecular formula C22H17F12NO and a molecular weight of 539.36 g/mol. Its IUPAC name is (2R)-2-[bis[3,5-bis(trifluoromethyl)phenyl]-methoxymethyl]pyrrolidine.

Molecular Properties

Compound Name(2R)-2-[bis[3,5-bis(trifluoromethyl)phenyl]-methoxymethyl]pyrrolidine
PubChem CID71310618
Molecular FormulaC22H17F12NO
Molecular Weight539.36 g/mol
Exact Mass539.11
IUPAC Name(2R)-2-[bis[3,5-bis(trifluoromethyl)phenyl]-methoxymethyl]pyrrolidine
SMILESCOC(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H]1CCCN1
InChIInChI=1S/C22H17F12NO/c1-36-18(17-3-2-4-35-17,11-5-13(19(23,24)25)9-14(6-11)20(26,27)28)12-7-15(21(29,30)31)10-16(8-12)22(32,33)34/h5-10,17,35H,2-4H2,1H3/t17-/m1/s1
InChIKeyRYJLVSIPISGUEB-QGZVFWFLSA-N
XLogP7.40
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.36
LogP ≤ 57.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[bis[3,5-bis(trifluoromethyl)phenyl]-methoxymethyl]pyrrolidine?
The IUPAC name of (2R)-2-[bis[3,5-bis(trifluoromethyl)phenyl]-methoxymethyl]pyrrolidine (CID 71310618) is (2R)-2-[bis[3,5-bis(trifluoromethyl)phenyl]-methoxymethyl]pyrrolidine.
What is the SMILES notation for (2R)-2-[bis[3,5-bis(trifluoromethyl)phenyl]-methoxymethyl]pyrrolidine?
The canonical SMILES for (2R)-2-[bis[3,5-bis(trifluoromethyl)phenyl]-methoxymethyl]pyrrolidine is COC(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H]1CCCN1.
What is the InChIKey of (2R)-2-[bis[3,5-bis(trifluoromethyl)phenyl]-methoxymethyl]pyrrolidine?
The InChIKey is RYJLVSIPISGUEB-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H17F12NO/c1-36-18(17-3-2-4-35-17,11-5-13(19(23,24)25)9-14(6-11)20(26,27)28)12-7-15(21(29,30)31)10-16(8-12)22(32,33)34/h5-10,17,35H,2-4H2,1H3/t17-/m1/s1.
What are the key properties of (2R)-2-[bis[3,5-bis(trifluoromethyl)phenyl]-methoxymethyl]pyrrolidine?
(2R)-2-[bis[3,5-bis(trifluoromethyl)phenyl]-methoxymethyl]pyrrolidine has a molecular weight of 539.36 g/mol, XLogP of 7.40, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[bis[3,5-bis(trifluoromethyl)phenyl]-methoxymethyl]pyrrolidine is sourced from PubChem (CID 71310618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).