[(1R,2S)-2-[2-[bis[4-(trifluoromethyl)phenyl]methoxy]ethyl-methylamino]cyclohexyl]methanol

C25H29F6NO2 — CID 118729883

IUPAC[(1R,2S)-2-[2-[bis[4-(trifluoromethyl)phenyl]methoxy]ethyl-methylamino]cyclohexyl]methanol
SMILESCN(CCOC(c1ccc(C(F)(F)F)cc1)c1ccc(C(F)(F)F)cc1)[C@H]1CCCC[C@H]1CO
InChIInChI=1S/C25H29F6NO2/c1-32(22-5-3-2-4-19(22)16-33)14-15-34-23(17-6-10-20(11-7-17)24(26,27)28)18-8-12-21(13-9-18)25(29,30)31/h6-13,19,22-23,33H,2-5,14-16H2,1H3/t19-,22-/m0/s1
InChIKeyCPIOVYMSTSCZGW-UGKGYDQZSA-N
MW489.50 g/mol
LogP6.31
Rot. Bonds8

About [(1R,2S)-2-[2-[bis[4-(trifluoromethyl)phenyl]methoxy]ethyl-methylamino]cyclohexyl]methanol

[(1R,2S)-2-[2-[bis[4-(trifluoromethyl)phenyl]methoxy]ethyl-methylamino]cyclohexyl]methanol (PubChem CID 118729883) has the molecular formula C25H29F6NO2 and a molecular weight of 489.50 g/mol. Its IUPAC name is [(1R,2S)-2-[2-[bis[4-(trifluoromethyl)phenyl]methoxy]ethyl-methylamino]cyclohexyl]methanol.

Molecular Properties

Compound Name[(1R,2S)-2-[2-[bis[4-(trifluoromethyl)phenyl]methoxy]ethyl-methylamino]cyclohexyl]methanol
PubChem CID118729883
Molecular FormulaC25H29F6NO2
Molecular Weight489.50 g/mol
Exact Mass489.21
IUPAC Name[(1R,2S)-2-[2-[bis[4-(trifluoromethyl)phenyl]methoxy]ethyl-methylamino]cyclohexyl]methanol
SMILESCN(CCOC(c1ccc(C(F)(F)F)cc1)c1ccc(C(F)(F)F)cc1)[C@H]1CCCC[C@H]1CO
InChIInChI=1S/C25H29F6NO2/c1-32(22-5-3-2-4-19(22)16-33)14-15-34-23(17-6-10-20(11-7-17)24(26,27)28)18-8-12-21(13-9-18)25(29,30)31/h6-13,19,22-23,33H,2-5,14-16H2,1H3/t19-,22-/m0/s1
InChIKeyCPIOVYMSTSCZGW-UGKGYDQZSA-N
XLogP6.31
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.50
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S)-2-[2-[bis[4-(trifluoromethyl)phenyl]methoxy]ethyl-methylamino]cyclohexyl]methanol?
The IUPAC name of [(1R,2S)-2-[2-[bis[4-(trifluoromethyl)phenyl]methoxy]ethyl-methylamino]cyclohexyl]methanol (CID 118729883) is [(1R,2S)-2-[2-[bis[4-(trifluoromethyl)phenyl]methoxy]ethyl-methylamino]cyclohexyl]methanol.
What is the SMILES notation for [(1R,2S)-2-[2-[bis[4-(trifluoromethyl)phenyl]methoxy]ethyl-methylamino]cyclohexyl]methanol?
The canonical SMILES for [(1R,2S)-2-[2-[bis[4-(trifluoromethyl)phenyl]methoxy]ethyl-methylamino]cyclohexyl]methanol is CN(CCOC(c1ccc(C(F)(F)F)cc1)c1ccc(C(F)(F)F)cc1)[C@H]1CCCC[C@H]1CO.
What is the InChIKey of [(1R,2S)-2-[2-[bis[4-(trifluoromethyl)phenyl]methoxy]ethyl-methylamino]cyclohexyl]methanol?
The InChIKey is CPIOVYMSTSCZGW-UGKGYDQZSA-N. The full InChI is InChI=1S/C25H29F6NO2/c1-32(22-5-3-2-4-19(22)16-33)14-15-34-23(17-6-10-20(11-7-17)24(26,27)28)18-8-12-21(13-9-18)25(29,30)31/h6-13,19,22-23,33H,2-5,14-16H2,1H3/t19-,22-/m0/s1.
What are the key properties of [(1R,2S)-2-[2-[bis[4-(trifluoromethyl)phenyl]methoxy]ethyl-methylamino]cyclohexyl]methanol?
[(1R,2S)-2-[2-[bis[4-(trifluoromethyl)phenyl]methoxy]ethyl-methylamino]cyclohexyl]methanol has a molecular weight of 489.50 g/mol, XLogP of 6.31, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S)-2-[2-[bis[4-(trifluoromethyl)phenyl]methoxy]ethyl-methylamino]cyclohexyl]methanol is sourced from PubChem (CID 118729883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).