(2S)-2-[bis[3,5-bis(trifluoromethyl)phenyl]methyl]pyrrolidine;hydrochloride

C21H16ClF12N — CID 71310354

IUPAC(2S)-2-[bis[3,5-bis(trifluoromethyl)phenyl]methyl]pyrrolidine;hydrochloride
SMILESCl.FC(F)(F)c1cc(C(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]2CCCN2)cc(C(F)(F)F)c1
InChIInChI=1S/C21H15F12N.ClH/c22-18(23,24)12-4-10(5-13(8-12)19(25,26)27)17(16-2-1-3-34-16)11-6-14(20(28,29)30)9-15(7-11)21(31,32)33;/h4-9,16-17,34H,1-3H2;1H/t16-;/m0./s1
InChIKeyCQFLULWFNBQFEP-NTISSMGPSA-N
MW545.80 g/mol
LogP8.07
Rot. Bonds3

About (2S)-2-[bis[3,5-bis(trifluoromethyl)phenyl]methyl]pyrrolidine;hydrochloride

(2S)-2-[bis[3,5-bis(trifluoromethyl)phenyl]methyl]pyrrolidine;hydrochloride (PubChem CID 71310354) has the molecular formula C21H16ClF12N and a molecular weight of 545.80 g/mol. Its IUPAC name is (2S)-2-[bis[3,5-bis(trifluoromethyl)phenyl]methyl]pyrrolidine;hydrochloride.

Molecular Properties

Compound Name(2S)-2-[bis[3,5-bis(trifluoromethyl)phenyl]methyl]pyrrolidine;hydrochloride
PubChem CID71310354
Molecular FormulaC21H16ClF12N
Molecular Weight545.80 g/mol
Exact Mass545.08
IUPAC Name(2S)-2-[bis[3,5-bis(trifluoromethyl)phenyl]methyl]pyrrolidine;hydrochloride
SMILESCl.FC(F)(F)c1cc(C(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]2CCCN2)cc(C(F)(F)F)c1
InChIInChI=1S/C21H15F12N.ClH/c22-18(23,24)12-4-10(5-13(8-12)19(25,26)27)17(16-2-1-3-34-16)11-6-14(20(28,29)30)9-15(7-11)21(31,32)33;/h4-9,16-17,34H,1-3H2;1H/t16-;/m0./s1
InChIKeyCQFLULWFNBQFEP-NTISSMGPSA-N
XLogP8.07
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.80
LogP ≤ 58.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[bis[3,5-bis(trifluoromethyl)phenyl]methyl]pyrrolidine;hydrochloride?
The IUPAC name of (2S)-2-[bis[3,5-bis(trifluoromethyl)phenyl]methyl]pyrrolidine;hydrochloride (CID 71310354) is (2S)-2-[bis[3,5-bis(trifluoromethyl)phenyl]methyl]pyrrolidine;hydrochloride.
What is the SMILES notation for (2S)-2-[bis[3,5-bis(trifluoromethyl)phenyl]methyl]pyrrolidine;hydrochloride?
The canonical SMILES for (2S)-2-[bis[3,5-bis(trifluoromethyl)phenyl]methyl]pyrrolidine;hydrochloride is Cl.FC(F)(F)c1cc(C(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]2CCCN2)cc(C(F)(F)F)c1.
What is the InChIKey of (2S)-2-[bis[3,5-bis(trifluoromethyl)phenyl]methyl]pyrrolidine;hydrochloride?
The InChIKey is CQFLULWFNBQFEP-NTISSMGPSA-N. The full InChI is InChI=1S/C21H15F12N.ClH/c22-18(23,24)12-4-10(5-13(8-12)19(25,26)27)17(16-2-1-3-34-16)11-6-14(20(28,29)30)9-15(7-11)21(31,32)33;/h4-9,16-17,34H,1-3H2;1H/t16-;/m0./s1.
What are the key properties of (2S)-2-[bis[3,5-bis(trifluoromethyl)phenyl]methyl]pyrrolidine;hydrochloride?
(2S)-2-[bis[3,5-bis(trifluoromethyl)phenyl]methyl]pyrrolidine;hydrochloride has a molecular weight of 545.80 g/mol, XLogP of 8.07, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[bis[3,5-bis(trifluoromethyl)phenyl]methyl]pyrrolidine;hydrochloride is sourced from PubChem (CID 71310354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).