(1R,2R,4S)-2-[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1,3,3-trimethylbicyclo[2.2.1]heptan-2-ol

C19H22F6O2 — CID 51041733

IUPAC(1R,2R,4S)-2-[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1,3,3-trimethylbicyclo[2.2.1]heptan-2-ol
SMILESCC1(C)[C@H]2CC[C@](C)(C2)[C@]1(O)c1ccccc1C(O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C19H22F6O2/c1-14(2)11-8-9-15(3,10-11)16(14,26)12-6-4-5-7-13(12)17(27,18(20,21)22)19(23,24)25/h4-7,11,26-27H,8-10H2,1-3H3/t11-,15+,16-/m0/s1
InChIKeyLIPLJHDAYVWABZ-XZJROXQQSA-N
MW396.37 g/mol
LogP5.03
Rot. Bonds2

About (1R,2R,4S)-2-[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1,3,3-trimethylbicyclo[2.2.1]heptan-2-ol

(1R,2R,4S)-2-[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1,3,3-trimethylbicyclo[2.2.1]heptan-2-ol (PubChem CID 51041733) has the molecular formula C19H22F6O2 and a molecular weight of 396.37 g/mol. Its IUPAC name is (1R,2R,4S)-2-[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1,3,3-trimethylbicyclo[2.2.1]heptan-2-ol.

Molecular Properties

Compound Name(1R,2R,4S)-2-[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1,3,3-trimethylbicyclo[2.2.1]heptan-2-ol
PubChem CID51041733
Molecular FormulaC19H22F6O2
Molecular Weight396.37 g/mol
Exact Mass396.15
IUPAC Name(1R,2R,4S)-2-[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1,3,3-trimethylbicyclo[2.2.1]heptan-2-ol
SMILESCC1(C)[C@H]2CC[C@](C)(C2)[C@]1(O)c1ccccc1C(O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C19H22F6O2/c1-14(2)11-8-9-15(3,10-11)16(14,26)12-6-4-5-7-13(12)17(27,18(20,21)22)19(23,24)25/h4-7,11,26-27H,8-10H2,1-3H3/t11-,15+,16-/m0/s1
InChIKeyLIPLJHDAYVWABZ-XZJROXQQSA-N
XLogP5.03
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.37
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (1R,2R,4S)-2-[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1,3,3-trimethylbicyclo[2.2.1]heptan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,4S)-2-[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1,3,3-trimethylbicyclo[2.2.1]heptan-2-ol?
The IUPAC name of (1R,2R,4S)-2-[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1,3,3-trimethylbicyclo[2.2.1]heptan-2-ol (CID 51041733) is (1R,2R,4S)-2-[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1,3,3-trimethylbicyclo[2.2.1]heptan-2-ol.
What is the SMILES notation for (1R,2R,4S)-2-[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1,3,3-trimethylbicyclo[2.2.1]heptan-2-ol?
The canonical SMILES for (1R,2R,4S)-2-[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1,3,3-trimethylbicyclo[2.2.1]heptan-2-ol is CC1(C)[C@H]2CC[C@](C)(C2)[C@]1(O)c1ccccc1C(O)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of (1R,2R,4S)-2-[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1,3,3-trimethylbicyclo[2.2.1]heptan-2-ol?
The InChIKey is LIPLJHDAYVWABZ-XZJROXQQSA-N. The full InChI is InChI=1S/C19H22F6O2/c1-14(2)11-8-9-15(3,10-11)16(14,26)12-6-4-5-7-13(12)17(27,18(20,21)22)19(23,24)25/h4-7,11,26-27H,8-10H2,1-3H3/t11-,15+,16-/m0/s1.
What are the key properties of (1R,2R,4S)-2-[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1,3,3-trimethylbicyclo[2.2.1]heptan-2-ol?
(1R,2R,4S)-2-[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1,3,3-trimethylbicyclo[2.2.1]heptan-2-ol has a molecular weight of 396.37 g/mol, XLogP of 5.03, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4S)-2-[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1,3,3-trimethylbicyclo[2.2.1]heptan-2-ol is sourced from PubChem (CID 51041733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).