2-[4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-1-methyl-4-phenylcyclohexyl]propan-2-ol

C27H32F6O2 — CID 58238890

IUPAC2-[4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-1-methyl-4-phenylcyclohexyl]propan-2-ol
SMILESC[C@@H](OCC1(c2ccccc2)CCC(C)(C(C)(C)O)CC1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C27H32F6O2/c1-18(19-14-21(26(28,29)30)16-22(15-19)27(31,32)33)35-17-25(20-8-6-5-7-9-20)12-10-24(4,11-13-25)23(2,3)34/h5-9,14-16,18,34H,10-13,17H2,1-4H3/t18-,24?,25?/m1/s1
InChIKeyOFOFMOHUAKGCSJ-SGAUDOEVSA-N
MW502.54 g/mol
LogP8.09
Rot. Bonds6

About 2-[4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-1-methyl-4-phenylcyclohexyl]propan-2-ol

2-[4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-1-methyl-4-phenylcyclohexyl]propan-2-ol (PubChem CID 58238890) has the molecular formula C27H32F6O2 and a molecular weight of 502.54 g/mol. Its IUPAC name is 2-[4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-1-methyl-4-phenylcyclohexyl]propan-2-ol.

Molecular Properties

Compound Name2-[4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-1-methyl-4-phenylcyclohexyl]propan-2-ol
PubChem CID58238890
Molecular FormulaC27H32F6O2
Molecular Weight502.54 g/mol
Exact Mass502.23
IUPAC Name2-[4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-1-methyl-4-phenylcyclohexyl]propan-2-ol
SMILESC[C@@H](OCC1(c2ccccc2)CCC(C)(C(C)(C)O)CC1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C27H32F6O2/c1-18(19-14-21(26(28,29)30)16-22(15-19)27(31,32)33)35-17-25(20-8-6-5-7-9-20)12-10-24(4,11-13-25)23(2,3)34/h5-9,14-16,18,34H,10-13,17H2,1-4H3/t18-,24?,25?/m1/s1
InChIKeyOFOFMOHUAKGCSJ-SGAUDOEVSA-N
XLogP8.09
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.54
LogP ≤ 58.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-1-methyl-4-phenylcyclohexyl]propan-2-ol?
The IUPAC name of 2-[4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-1-methyl-4-phenylcyclohexyl]propan-2-ol (CID 58238890) is 2-[4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-1-methyl-4-phenylcyclohexyl]propan-2-ol.
What is the SMILES notation for 2-[4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-1-methyl-4-phenylcyclohexyl]propan-2-ol?
The canonical SMILES for 2-[4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-1-methyl-4-phenylcyclohexyl]propan-2-ol is C[C@@H](OCC1(c2ccccc2)CCC(C)(C(C)(C)O)CC1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 2-[4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-1-methyl-4-phenylcyclohexyl]propan-2-ol?
The InChIKey is OFOFMOHUAKGCSJ-SGAUDOEVSA-N. The full InChI is InChI=1S/C27H32F6O2/c1-18(19-14-21(26(28,29)30)16-22(15-19)27(31,32)33)35-17-25(20-8-6-5-7-9-20)12-10-24(4,11-13-25)23(2,3)34/h5-9,14-16,18,34H,10-13,17H2,1-4H3/t18-,24?,25?/m1/s1.
What are the key properties of 2-[4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-1-methyl-4-phenylcyclohexyl]propan-2-ol?
2-[4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-1-methyl-4-phenylcyclohexyl]propan-2-ol has a molecular weight of 502.54 g/mol, XLogP of 8.09, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-1-methyl-4-phenylcyclohexyl]propan-2-ol is sourced from PubChem (CID 58238890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).