5-[4-(trifluoromethyl)phenoxy]-1,2,3,4-tetrahydroisoquinoline;hydrochloride

C16H15ClF3NO — CID 169116305

IUPAC5-[4-(trifluoromethyl)phenoxy]-1,2,3,4-tetrahydroisoquinoline;hydrochloride
SMILESCl.FC(F)(F)c1ccc(Oc2cccc3c2CCNC3)cc1
InChIInChI=1S/C16H14F3NO.ClH/c17-16(18,19)12-4-6-13(7-5-12)21-15-3-1-2-11-10-20-9-8-14(11)15;/h1-7,20H,8-10H2;1H
InChIKeyKAZVJXDICSBJDZ-UHFFFAOYSA-N
MW329.75 g/mol
LogP4.57
Rot. Bonds2

About 5-[4-(trifluoromethyl)phenoxy]-1,2,3,4-tetrahydroisoquinoline;hydrochloride

5-[4-(trifluoromethyl)phenoxy]-1,2,3,4-tetrahydroisoquinoline;hydrochloride (PubChem CID 169116305) has the molecular formula C16H15ClF3NO and a molecular weight of 329.75 g/mol. Its IUPAC name is 5-[4-(trifluoromethyl)phenoxy]-1,2,3,4-tetrahydroisoquinoline;hydrochloride.

Molecular Properties

Compound Name5-[4-(trifluoromethyl)phenoxy]-1,2,3,4-tetrahydroisoquinoline;hydrochloride
PubChem CID169116305
Molecular FormulaC16H15ClF3NO
Molecular Weight329.75 g/mol
Exact Mass329.08
IUPAC Name5-[4-(trifluoromethyl)phenoxy]-1,2,3,4-tetrahydroisoquinoline;hydrochloride
SMILESCl.FC(F)(F)c1ccc(Oc2cccc3c2CCNC3)cc1
InChIInChI=1S/C16H14F3NO.ClH/c17-16(18,19)12-4-6-13(7-5-12)21-15-3-1-2-11-10-20-9-8-14(11)15;/h1-7,20H,8-10H2;1H
InChIKeyKAZVJXDICSBJDZ-UHFFFAOYSA-N
XLogP4.57
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.75
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(trifluoromethyl)phenoxy]-1,2,3,4-tetrahydroisoquinoline;hydrochloride?
The IUPAC name of 5-[4-(trifluoromethyl)phenoxy]-1,2,3,4-tetrahydroisoquinoline;hydrochloride (CID 169116305) is 5-[4-(trifluoromethyl)phenoxy]-1,2,3,4-tetrahydroisoquinoline;hydrochloride.
What is the SMILES notation for 5-[4-(trifluoromethyl)phenoxy]-1,2,3,4-tetrahydroisoquinoline;hydrochloride?
The canonical SMILES for 5-[4-(trifluoromethyl)phenoxy]-1,2,3,4-tetrahydroisoquinoline;hydrochloride is Cl.FC(F)(F)c1ccc(Oc2cccc3c2CCNC3)cc1.
What is the InChIKey of 5-[4-(trifluoromethyl)phenoxy]-1,2,3,4-tetrahydroisoquinoline;hydrochloride?
The InChIKey is KAZVJXDICSBJDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3NO.ClH/c17-16(18,19)12-4-6-13(7-5-12)21-15-3-1-2-11-10-20-9-8-14(11)15;/h1-7,20H,8-10H2;1H.
What are the key properties of 5-[4-(trifluoromethyl)phenoxy]-1,2,3,4-tetrahydroisoquinoline;hydrochloride?
5-[4-(trifluoromethyl)phenoxy]-1,2,3,4-tetrahydroisoquinoline;hydrochloride has a molecular weight of 329.75 g/mol, XLogP of 4.57, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(trifluoromethyl)phenoxy]-1,2,3,4-tetrahydroisoquinoline;hydrochloride is sourced from PubChem (CID 169116305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).