[(1S,2R,3S)-3-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-phenylcyclohexyl]methanol

C23H24F6O2 — CID 22885733

IUPAC[(1S,2R,3S)-3-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-phenylcyclohexyl]methanol
SMILESCC(O[C@H]1CCC[C@H](CO)C1c1ccccc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C23H24F6O2/c1-14(17-10-18(22(24,25)26)12-19(11-17)23(27,28)29)31-20-9-5-8-16(13-30)21(20)15-6-3-2-4-7-15/h2-4,6-7,10-12,14,16,20-21,30H,5,8-9,13H2,1H3/t14?,16-,20+,21?/m1/s1
InChIKeyJUQSYGKYXRDZEW-XKBZUYKCSA-N
MW446.43 g/mol
LogP6.75
Rot. Bonds5

About [(1S,2R,3S)-3-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-phenylcyclohexyl]methanol

[(1S,2R,3S)-3-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-phenylcyclohexyl]methanol (PubChem CID 22885733) has the molecular formula C23H24F6O2 and a molecular weight of 446.43 g/mol. Its IUPAC name is [(1S,2R,3S)-3-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-phenylcyclohexyl]methanol.

Molecular Properties

Compound Name[(1S,2R,3S)-3-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-phenylcyclohexyl]methanol
PubChem CID22885733
Molecular FormulaC23H24F6O2
Molecular Weight446.43 g/mol
Exact Mass446.17
IUPAC Name[(1S,2R,3S)-3-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-phenylcyclohexyl]methanol
SMILESCC(O[C@H]1CCC[C@H](CO)C1c1ccccc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C23H24F6O2/c1-14(17-10-18(22(24,25)26)12-19(11-17)23(27,28)29)31-20-9-5-8-16(13-30)21(20)15-6-3-2-4-7-15/h2-4,6-7,10-12,14,16,20-21,30H,5,8-9,13H2,1H3/t14?,16-,20+,21?/m1/s1
InChIKeyJUQSYGKYXRDZEW-XKBZUYKCSA-N
XLogP6.75
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.43
LogP ≤ 56.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3S)-3-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-phenylcyclohexyl]methanol?
The IUPAC name of [(1S,2R,3S)-3-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-phenylcyclohexyl]methanol (CID 22885733) is [(1S,2R,3S)-3-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-phenylcyclohexyl]methanol.
What is the SMILES notation for [(1S,2R,3S)-3-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-phenylcyclohexyl]methanol?
The canonical SMILES for [(1S,2R,3S)-3-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-phenylcyclohexyl]methanol is CC(O[C@H]1CCC[C@H](CO)C1c1ccccc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of [(1S,2R,3S)-3-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-phenylcyclohexyl]methanol?
The InChIKey is JUQSYGKYXRDZEW-XKBZUYKCSA-N. The full InChI is InChI=1S/C23H24F6O2/c1-14(17-10-18(22(24,25)26)12-19(11-17)23(27,28)29)31-20-9-5-8-16(13-30)21(20)15-6-3-2-4-7-15/h2-4,6-7,10-12,14,16,20-21,30H,5,8-9,13H2,1H3/t14?,16-,20+,21?/m1/s1.
What are the key properties of [(1S,2R,3S)-3-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-phenylcyclohexyl]methanol?
[(1S,2R,3S)-3-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-phenylcyclohexyl]methanol has a molecular weight of 446.43 g/mol, XLogP of 6.75, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,3S)-3-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-phenylcyclohexyl]methanol is sourced from PubChem (CID 22885733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).