4-[(1R,3R)-3-methyl-6-phenylmethoxy-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-1-yl]phenol

C25H24F3NO2 — CID 175126455

IUPAC4-[(1R,3R)-3-methyl-6-phenylmethoxy-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-1-yl]phenol
SMILESC[C@@H]1Cc2cc(OCc3ccccc3)ccc2[C@@H](c2ccc(O)cc2)N1CC(F)(F)F
InChIInChI=1S/C25H24F3NO2/c1-17-13-20-14-22(31-15-18-5-3-2-4-6-18)11-12-23(20)24(29(17)16-25(26,27)28)19-7-9-21(30)10-8-19/h2-12,14,17,24,30H,13,15-16H2,1H3/t17-,24-/m1/s1
InChIKeyMQEVXXSPUIYABH-MZNJEOGPSA-N
MW427.47 g/mol
LogP5.87
Rot. Bonds5

About 4-[(1R,3R)-3-methyl-6-phenylmethoxy-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-1-yl]phenol

4-[(1R,3R)-3-methyl-6-phenylmethoxy-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-1-yl]phenol (PubChem CID 175126455) has the molecular formula C25H24F3NO2 and a molecular weight of 427.47 g/mol. Its IUPAC name is 4-[(1R,3R)-3-methyl-6-phenylmethoxy-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-1-yl]phenol.

Molecular Properties

Compound Name4-[(1R,3R)-3-methyl-6-phenylmethoxy-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-1-yl]phenol
PubChem CID175126455
Molecular FormulaC25H24F3NO2
Molecular Weight427.47 g/mol
Exact Mass427.18
IUPAC Name4-[(1R,3R)-3-methyl-6-phenylmethoxy-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-1-yl]phenol
SMILESC[C@@H]1Cc2cc(OCc3ccccc3)ccc2[C@@H](c2ccc(O)cc2)N1CC(F)(F)F
InChIInChI=1S/C25H24F3NO2/c1-17-13-20-14-22(31-15-18-5-3-2-4-6-18)11-12-23(20)24(29(17)16-25(26,27)28)19-7-9-21(30)10-8-19/h2-12,14,17,24,30H,13,15-16H2,1H3/t17-,24-/m1/s1
InChIKeyMQEVXXSPUIYABH-MZNJEOGPSA-N
XLogP5.87
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.47
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(1R,3R)-3-methyl-6-phenylmethoxy-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-1-yl]phenol?
The IUPAC name of 4-[(1R,3R)-3-methyl-6-phenylmethoxy-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-1-yl]phenol (CID 175126455) is 4-[(1R,3R)-3-methyl-6-phenylmethoxy-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-1-yl]phenol.
What is the SMILES notation for 4-[(1R,3R)-3-methyl-6-phenylmethoxy-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-1-yl]phenol?
The canonical SMILES for 4-[(1R,3R)-3-methyl-6-phenylmethoxy-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-1-yl]phenol is C[C@@H]1Cc2cc(OCc3ccccc3)ccc2[C@@H](c2ccc(O)cc2)N1CC(F)(F)F.
What is the InChIKey of 4-[(1R,3R)-3-methyl-6-phenylmethoxy-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-1-yl]phenol?
The InChIKey is MQEVXXSPUIYABH-MZNJEOGPSA-N. The full InChI is InChI=1S/C25H24F3NO2/c1-17-13-20-14-22(31-15-18-5-3-2-4-6-18)11-12-23(20)24(29(17)16-25(26,27)28)19-7-9-21(30)10-8-19/h2-12,14,17,24,30H,13,15-16H2,1H3/t17-,24-/m1/s1.
What are the key properties of 4-[(1R,3R)-3-methyl-6-phenylmethoxy-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-1-yl]phenol?
4-[(1R,3R)-3-methyl-6-phenylmethoxy-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-1-yl]phenol has a molecular weight of 427.47 g/mol, XLogP of 5.87, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R,3R)-3-methyl-6-phenylmethoxy-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-1-yl]phenol is sourced from PubChem (CID 175126455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).