1,1,1,3,3,3-hexafluoro-2-[4-[(3S,4S)-4-methyl-4-phenylpyrrolidin-3-yl]phenyl]propan-2-ol

C20H19F6NO — CID 134500841

IUPAC1,1,1,3,3,3-hexafluoro-2-[4-[(3S,4S)-4-methyl-4-phenylpyrrolidin-3-yl]phenyl]propan-2-ol
SMILESC[C@]1(c2ccccc2)CNC[C@H]1c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C20H19F6NO/c1-17(14-5-3-2-4-6-14)12-27-11-16(17)13-7-9-15(10-8-13)18(28,19(21,22)23)20(24,25)26/h2-10,16,27-28H,11-12H2,1H3/t16-,17+/m0/s1
InChIKeyVNOGAVMRKFTOCP-DLBZAZTESA-N
MW403.37 g/mol
LogP4.64
Rot. Bonds3

About 1,1,1,3,3,3-hexafluoro-2-[4-[(3S,4S)-4-methyl-4-phenylpyrrolidin-3-yl]phenyl]propan-2-ol

1,1,1,3,3,3-hexafluoro-2-[4-[(3S,4S)-4-methyl-4-phenylpyrrolidin-3-yl]phenyl]propan-2-ol (PubChem CID 134500841) has the molecular formula C20H19F6NO and a molecular weight of 403.37 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoro-2-[4-[(3S,4S)-4-methyl-4-phenylpyrrolidin-3-yl]phenyl]propan-2-ol.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoro-2-[4-[(3S,4S)-4-methyl-4-phenylpyrrolidin-3-yl]phenyl]propan-2-ol
PubChem CID134500841
Molecular FormulaC20H19F6NO
Molecular Weight403.37 g/mol
Exact Mass403.14
IUPAC Name1,1,1,3,3,3-hexafluoro-2-[4-[(3S,4S)-4-methyl-4-phenylpyrrolidin-3-yl]phenyl]propan-2-ol
SMILESC[C@]1(c2ccccc2)CNC[C@H]1c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C20H19F6NO/c1-17(14-5-3-2-4-6-14)12-27-11-16(17)13-7-9-15(10-8-13)18(28,19(21,22)23)20(24,25)26/h2-10,16,27-28H,11-12H2,1H3/t16-,17+/m0/s1
InChIKeyVNOGAVMRKFTOCP-DLBZAZTESA-N
XLogP4.64
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.37
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoro-2-[4-[(3S,4S)-4-methyl-4-phenylpyrrolidin-3-yl]phenyl]propan-2-ol?
The IUPAC name of 1,1,1,3,3,3-hexafluoro-2-[4-[(3S,4S)-4-methyl-4-phenylpyrrolidin-3-yl]phenyl]propan-2-ol (CID 134500841) is 1,1,1,3,3,3-hexafluoro-2-[4-[(3S,4S)-4-methyl-4-phenylpyrrolidin-3-yl]phenyl]propan-2-ol.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoro-2-[4-[(3S,4S)-4-methyl-4-phenylpyrrolidin-3-yl]phenyl]propan-2-ol?
The canonical SMILES for 1,1,1,3,3,3-hexafluoro-2-[4-[(3S,4S)-4-methyl-4-phenylpyrrolidin-3-yl]phenyl]propan-2-ol is C[C@]1(c2ccccc2)CNC[C@H]1c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1.
What is the InChIKey of 1,1,1,3,3,3-hexafluoro-2-[4-[(3S,4S)-4-methyl-4-phenylpyrrolidin-3-yl]phenyl]propan-2-ol?
The InChIKey is VNOGAVMRKFTOCP-DLBZAZTESA-N. The full InChI is InChI=1S/C20H19F6NO/c1-17(14-5-3-2-4-6-14)12-27-11-16(17)13-7-9-15(10-8-13)18(28,19(21,22)23)20(24,25)26/h2-10,16,27-28H,11-12H2,1H3/t16-,17+/m0/s1.
What are the key properties of 1,1,1,3,3,3-hexafluoro-2-[4-[(3S,4S)-4-methyl-4-phenylpyrrolidin-3-yl]phenyl]propan-2-ol?
1,1,1,3,3,3-hexafluoro-2-[4-[(3S,4S)-4-methyl-4-phenylpyrrolidin-3-yl]phenyl]propan-2-ol has a molecular weight of 403.37 g/mol, XLogP of 4.64, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3,3-hexafluoro-2-[4-[(3S,4S)-4-methyl-4-phenylpyrrolidin-3-yl]phenyl]propan-2-ol is sourced from PubChem (CID 134500841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).