1-[2-(4-chlorophenoxy)propan-2-yl]-2-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline

C25H23ClF3NO — CID 162415445

IUPAC1-[2-(4-chlorophenoxy)propan-2-yl]-2-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline
SMILESCC(C)(Oc1ccc(Cl)cc1)C1c2ccccc2CCN1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C25H23ClF3NO/c1-24(2,31-21-13-9-19(26)10-14-21)23-22-6-4-3-5-17(22)15-16-30(23)20-11-7-18(8-12-20)25(27,28)29/h3-14,23H,15-16H2,1-2H3
InChIKeyFFZRCEADBNSUSE-UHFFFAOYSA-N
MW445.91 g/mol
LogP7.32
Rot. Bonds4

About 1-[2-(4-chlorophenoxy)propan-2-yl]-2-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline

1-[2-(4-chlorophenoxy)propan-2-yl]-2-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline (PubChem CID 162415445) has the molecular formula C25H23ClF3NO and a molecular weight of 445.91 g/mol. Its IUPAC name is 1-[2-(4-chlorophenoxy)propan-2-yl]-2-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name1-[2-(4-chlorophenoxy)propan-2-yl]-2-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline
PubChem CID162415445
Molecular FormulaC25H23ClF3NO
Molecular Weight445.91 g/mol
Exact Mass445.14
IUPAC Name1-[2-(4-chlorophenoxy)propan-2-yl]-2-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline
SMILESCC(C)(Oc1ccc(Cl)cc1)C1c2ccccc2CCN1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C25H23ClF3NO/c1-24(2,31-21-13-9-19(26)10-14-21)23-22-6-4-3-5-17(22)15-16-30(23)20-11-7-18(8-12-20)25(27,28)29/h3-14,23H,15-16H2,1-2H3
InChIKeyFFZRCEADBNSUSE-UHFFFAOYSA-N
XLogP7.32
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.91
LogP ≤ 57.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chlorophenoxy)propan-2-yl]-2-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 1-[2-(4-chlorophenoxy)propan-2-yl]-2-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline (CID 162415445) is 1-[2-(4-chlorophenoxy)propan-2-yl]-2-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 1-[2-(4-chlorophenoxy)propan-2-yl]-2-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 1-[2-(4-chlorophenoxy)propan-2-yl]-2-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline is CC(C)(Oc1ccc(Cl)cc1)C1c2ccccc2CCN1c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-[2-(4-chlorophenoxy)propan-2-yl]-2-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline?
The InChIKey is FFZRCEADBNSUSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClF3NO/c1-24(2,31-21-13-9-19(26)10-14-21)23-22-6-4-3-5-17(22)15-16-30(23)20-11-7-18(8-12-20)25(27,28)29/h3-14,23H,15-16H2,1-2H3.
What are the key properties of 1-[2-(4-chlorophenoxy)propan-2-yl]-2-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline?
1-[2-(4-chlorophenoxy)propan-2-yl]-2-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline has a molecular weight of 445.91 g/mol, XLogP of 7.32, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chlorophenoxy)propan-2-yl]-2-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 162415445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).