(1S)-2-phenyl-1-[[4-(trifluoromethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinoline

C23H20F3NO — CID 134953653

IUPAC(1S)-2-phenyl-1-[[4-(trifluoromethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinoline
SMILESFC(F)(F)Oc1ccc(C[C@H]2c3ccccc3CCN2c2ccccc2)cc1
InChIInChI=1S/C23H20F3NO/c24-23(25,26)28-20-12-10-17(11-13-20)16-22-21-9-5-4-6-18(21)14-15-27(22)19-7-2-1-3-8-19/h1-13,22H,14-16H2/t22-/m0/s1
InChIKeyXHUFVLSAXFYULZ-QFIPXVFZSA-N
MW383.41 g/mol
LogP5.93
Rot. Bonds4

About (1S)-2-phenyl-1-[[4-(trifluoromethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinoline

(1S)-2-phenyl-1-[[4-(trifluoromethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinoline (PubChem CID 134953653) has the molecular formula C23H20F3NO and a molecular weight of 383.41 g/mol. Its IUPAC name is (1S)-2-phenyl-1-[[4-(trifluoromethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name(1S)-2-phenyl-1-[[4-(trifluoromethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinoline
PubChem CID134953653
Molecular FormulaC23H20F3NO
Molecular Weight383.41 g/mol
Exact Mass383.15
IUPAC Name(1S)-2-phenyl-1-[[4-(trifluoromethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinoline
SMILESFC(F)(F)Oc1ccc(C[C@H]2c3ccccc3CCN2c2ccccc2)cc1
InChIInChI=1S/C23H20F3NO/c24-23(25,26)28-20-12-10-17(11-13-20)16-22-21-9-5-4-6-18(21)14-15-27(22)19-7-2-1-3-8-19/h1-13,22H,14-16H2/t22-/m0/s1
InChIKeyXHUFVLSAXFYULZ-QFIPXVFZSA-N
XLogP5.93
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.41
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S)-2-phenyl-1-[[4-(trifluoromethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinoline?
The IUPAC name of (1S)-2-phenyl-1-[[4-(trifluoromethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinoline (CID 134953653) is (1S)-2-phenyl-1-[[4-(trifluoromethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for (1S)-2-phenyl-1-[[4-(trifluoromethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for (1S)-2-phenyl-1-[[4-(trifluoromethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinoline is FC(F)(F)Oc1ccc(C[C@H]2c3ccccc3CCN2c2ccccc2)cc1.
What is the InChIKey of (1S)-2-phenyl-1-[[4-(trifluoromethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinoline?
The InChIKey is XHUFVLSAXFYULZ-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H20F3NO/c24-23(25,26)28-20-12-10-17(11-13-20)16-22-21-9-5-4-6-18(21)14-15-27(22)19-7-2-1-3-8-19/h1-13,22H,14-16H2/t22-/m0/s1.
What are the key properties of (1S)-2-phenyl-1-[[4-(trifluoromethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinoline?
(1S)-2-phenyl-1-[[4-(trifluoromethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinoline has a molecular weight of 383.41 g/mol, XLogP of 5.93, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-phenyl-1-[[4-(trifluoromethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 134953653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).