bis[3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-methylpyrrolidin-2-yl]methanol

C22H17F12NO — CID 138485362

IUPACbis[3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-methylpyrrolidin-2-yl]methanol
SMILESC[C@]1(C(O)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CCCN1
InChIInChI=1S/C22H17F12NO/c1-17(3-2-4-35-17)18(36,11-5-13(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/h5-10,35-36H,2-4H2,1H3/t17-/m1/s1
InChIKeyNACSDWNHKIGGBG-QGZVFWFLSA-N
MW539.36 g/mol
LogP7.14
Rot. Bonds3

About bis[3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-methylpyrrolidin-2-yl]methanol

bis[3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-methylpyrrolidin-2-yl]methanol (PubChem CID 138485362) has the molecular formula C22H17F12NO and a molecular weight of 539.36 g/mol. Its IUPAC name is bis[3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-methylpyrrolidin-2-yl]methanol.

Molecular Properties

Compound Namebis[3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-methylpyrrolidin-2-yl]methanol
PubChem CID138485362
Molecular FormulaC22H17F12NO
Molecular Weight539.36 g/mol
Exact Mass539.11
IUPAC Namebis[3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-methylpyrrolidin-2-yl]methanol
SMILESC[C@]1(C(O)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CCCN1
InChIInChI=1S/C22H17F12NO/c1-17(3-2-4-35-17)18(36,11-5-13(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/h5-10,35-36H,2-4H2,1H3/t17-/m1/s1
InChIKeyNACSDWNHKIGGBG-QGZVFWFLSA-N
XLogP7.14
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.36
LogP ≤ 57.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of bis[3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-methylpyrrolidin-2-yl]methanol?
The IUPAC name of bis[3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-methylpyrrolidin-2-yl]methanol (CID 138485362) is bis[3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-methylpyrrolidin-2-yl]methanol.
What is the SMILES notation for bis[3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-methylpyrrolidin-2-yl]methanol?
The canonical SMILES for bis[3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-methylpyrrolidin-2-yl]methanol is C[C@]1(C(O)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CCCN1.
What is the InChIKey of bis[3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-methylpyrrolidin-2-yl]methanol?
The InChIKey is NACSDWNHKIGGBG-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H17F12NO/c1-17(3-2-4-35-17)18(36,11-5-13(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/h5-10,35-36H,2-4H2,1H3/t17-/m1/s1.
What are the key properties of bis[3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-methylpyrrolidin-2-yl]methanol?
bis[3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-methylpyrrolidin-2-yl]methanol has a molecular weight of 539.36 g/mol, XLogP of 7.14, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis[3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-methylpyrrolidin-2-yl]methanol is sourced from PubChem (CID 138485362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).