(2R)-2-[bis[3,5-bis(trifluoromethyl)phenyl]-(5-butyl-14,14-dimethyloctadecan-5-yl)oxymethyl]pyrrolidine

C45H63F12NO — CID 152604508

IUPAC(2R)-2-[bis[3,5-bis(trifluoromethyl)phenyl]-(5-butyl-14,14-dimethyloctadecan-5-yl)oxymethyl]pyrrolidine
SMILESCCCCC(C)(C)CCCCCCCCC(CCCC)(CCCC)OC(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/C45H63F12NO/c1-6-9-20-39(4,5)21-16-14-12-13-15-17-24-40(22-10-7-2,23-11-8-3)59-41(38-19-18-25-58-38,32-26-34(42(46,47)48)30-35(27-32)43(49,50)51)33-28-36(44(52,53)54)31-37(29-33)45(55,56)57/h26-31,38,58H,6-25H2,1-5H3/t38-/m1/s1
InChIKeyYYFMSIDWZOSKOG-KXQOOQHDSA-N
MW861.98 g/mol
LogP16.23
Rot. Bonds23

About (2R)-2-[bis[3,5-bis(trifluoromethyl)phenyl]-(5-butyl-14,14-dimethyloctadecan-5-yl)oxymethyl]pyrrolidine

(2R)-2-[bis[3,5-bis(trifluoromethyl)phenyl]-(5-butyl-14,14-dimethyloctadecan-5-yl)oxymethyl]pyrrolidine (PubChem CID 152604508) has the molecular formula C45H63F12NO and a molecular weight of 861.98 g/mol. Its IUPAC name is (2R)-2-[bis[3,5-bis(trifluoromethyl)phenyl]-(5-butyl-14,14-dimethyloctadecan-5-yl)oxymethyl]pyrrolidine.

Molecular Properties

Compound Name(2R)-2-[bis[3,5-bis(trifluoromethyl)phenyl]-(5-butyl-14,14-dimethyloctadecan-5-yl)oxymethyl]pyrrolidine
PubChem CID152604508
Molecular FormulaC45H63F12NO
Molecular Weight861.98 g/mol
Exact Mass861.47
IUPAC Name(2R)-2-[bis[3,5-bis(trifluoromethyl)phenyl]-(5-butyl-14,14-dimethyloctadecan-5-yl)oxymethyl]pyrrolidine
SMILESCCCCC(C)(C)CCCCCCCCC(CCCC)(CCCC)OC(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/C45H63F12NO/c1-6-9-20-39(4,5)21-16-14-12-13-15-17-24-40(22-10-7-2,23-11-8-3)59-41(38-19-18-25-58-38,32-26-34(42(46,47)48)30-35(27-32)43(49,50)51)33-28-36(44(52,53)54)31-37(29-33)45(55,56)57/h26-31,38,58H,6-25H2,1-5H3/t38-/m1/s1
InChIKeyYYFMSIDWZOSKOG-KXQOOQHDSA-N
XLogP16.23
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds23
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500861.98
LogP ≤ 516.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-[[3,5-bis(trifluoromethyl)phenyl]-methoxy-[3-methyl-5-(trifluoromethyl)phenyl]methyl]pyrrolidine
CID 88534529
(3,5-dimethylphenyl)-[3-methyl-5-(trifluoromethyl)phenyl]-[(2R)-pyrrolidin-2-yl]methanol
CID 59628696
trimethyl-[10-[(2S)-pyrrolidin-2-yl]nonadecan-10-yloxy]silane
CID 101449270
1-(4-butoxyphenyl)-1-pyrrolidin-2-ylethanol
CID 112512823
[bis[3,5-bis(fluoromethyl)phenyl]-[(2S)-pyrrolidin-2-yl]methoxy]-trimethylsilane
CID 142685120
16,16,21,21-tetramethylhexatriacontane
CID 174880889
3-(5-methyldodecan-5-yl)piperidine
CID 170226915
1-(2,2-dimethylhexyl)-4-(trifluoromethyl)benzene
CID 146324258
2-heptyl-3-(trifluoromethyl)piperidine
CID 106778365
1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-1-piperidin-2-ylpentan-1-ol
CID 58937931
(2R)-2-[(1S)-1-[(2-methylpropan-2-yl)oxy]-1-phenylethyl]pyrrolidine
CID 147642184
2-(2-cyclohexyloctan-2-yloxy)octan-2-ylcyclohexane
CID 139747776

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[bis[3,5-bis(trifluoromethyl)phenyl]-(5-butyl-14,14-dimethyloctadecan-5-yl)oxymethyl]pyrrolidine?
The IUPAC name of (2R)-2-[bis[3,5-bis(trifluoromethyl)phenyl]-(5-butyl-14,14-dimethyloctadecan-5-yl)oxymethyl]pyrrolidine (CID 152604508) is (2R)-2-[bis[3,5-bis(trifluoromethyl)phenyl]-(5-butyl-14,14-dimethyloctadecan-5-yl)oxymethyl]pyrrolidine.
What is the SMILES notation for (2R)-2-[bis[3,5-bis(trifluoromethyl)phenyl]-(5-butyl-14,14-dimethyloctadecan-5-yl)oxymethyl]pyrrolidine?
The canonical SMILES for (2R)-2-[bis[3,5-bis(trifluoromethyl)phenyl]-(5-butyl-14,14-dimethyloctadecan-5-yl)oxymethyl]pyrrolidine is CCCCC(C)(C)CCCCCCCCC(CCCC)(CCCC)OC(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]-(5-butyl-14,14-dimethyloctadecan-5-yl)oxymethyl]pyrrolidine?
The InChIKey is YYFMSIDWZOSKOG-KXQOOQHDSA-N. The full InChI is InChI=1S/C45H63F12NO/c1-6-9-20-39(4,5)21-16-14-12-13-15-17-24-40(22-10-7-2,23-11-8-3)59-41(38-19-18-25-58-38,32-26-34(42(46,47)48)30-35(27-32)43(49,50)51)33-28-36(44(52,53)54)31-37(29-33)45(55,56)57/h26-31,38,58H,6-25H2,1-5H3/t38-/m1/s1.
What are the key properties of (2R)-2-[bis[3,5-bis(trifluoromethyl)phenyl]-(5-butyl-14,14-dimethyloctadecan-5-yl)oxymethyl]pyrrolidine?
(2R)-2-[bis[3,5-bis(trifluoromethyl)phenyl]-(5-butyl-14,14-dimethyloctadecan-5-yl)oxymethyl]pyrrolidine has a molecular weight of 861.98 g/mol, XLogP of 16.23, 23 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]-(5-butyl-14,14-dimethyloctadecan-5-yl)oxymethyl]pyrrolidine is sourced from PubChem (CID 152604508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).