7,8-bis(trifluoromethyl)isoquinoline;hydrochloride

C11H6ClF6N — CID 159665833

IUPAC7,8-bis(trifluoromethyl)isoquinoline;hydrochloride
SMILESCl.FC(F)(F)c1ccc2ccncc2c1C(F)(F)F
InChIInChI=1S/C11H5F6N.ClH/c12-10(13,14)8-2-1-6-3-4-18-5-7(6)9(8)11(15,16)17;/h1-5H;1H
InChIKeyMTJRENUZVYAMQL-UHFFFAOYSA-N
MW301.62 g/mol
LogP4.69
Rot. Bonds

About 7,8-bis(trifluoromethyl)isoquinoline;hydrochloride

7,8-bis(trifluoromethyl)isoquinoline;hydrochloride (PubChem CID 159665833) has the molecular formula C11H6ClF6N and a molecular weight of 301.62 g/mol. Its IUPAC name is 7,8-bis(trifluoromethyl)isoquinoline;hydrochloride.

Molecular Properties

Compound Name7,8-bis(trifluoromethyl)isoquinoline;hydrochloride
PubChem CID159665833
Molecular FormulaC11H6ClF6N
Molecular Weight301.62 g/mol
Exact Mass301.01
IUPAC Name7,8-bis(trifluoromethyl)isoquinoline;hydrochloride
SMILESCl.FC(F)(F)c1ccc2ccncc2c1C(F)(F)F
InChIInChI=1S/C11H5F6N.ClH/c12-10(13,14)8-2-1-6-3-4-18-5-7(6)9(8)11(15,16)17;/h1-5H;1H
InChIKeyMTJRENUZVYAMQL-UHFFFAOYSA-N
XLogP4.69
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.62
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 7,8-bis(trifluoromethyl)isoquinoline;hydrochloride?
The IUPAC name of 7,8-bis(trifluoromethyl)isoquinoline;hydrochloride (CID 159665833) is 7,8-bis(trifluoromethyl)isoquinoline;hydrochloride.
What is the SMILES notation for 7,8-bis(trifluoromethyl)isoquinoline;hydrochloride?
The canonical SMILES for 7,8-bis(trifluoromethyl)isoquinoline;hydrochloride is Cl.FC(F)(F)c1ccc2ccncc2c1C(F)(F)F.
What is the InChIKey of 7,8-bis(trifluoromethyl)isoquinoline;hydrochloride?
The InChIKey is MTJRENUZVYAMQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H5F6N.ClH/c12-10(13,14)8-2-1-6-3-4-18-5-7(6)9(8)11(15,16)17;/h1-5H;1H.
What are the key properties of 7,8-bis(trifluoromethyl)isoquinoline;hydrochloride?
7,8-bis(trifluoromethyl)isoquinoline;hydrochloride has a molecular weight of 301.62 g/mol, XLogP of 4.69, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-bis(trifluoromethyl)isoquinoline;hydrochloride is sourced from PubChem (CID 159665833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).