trans-(1R,2R)-2-[4-fluoro-3-(trifluoromethyl)phenoxy]-N-[(6-methylisoquinolin-5-yl)methyl]cyclobutan-1-amine;hydrochloride

C22H21ClF4N2O — CID 170556738

About trans-(1R,2R)-2-[4-fluoro-3-(trifluoromethyl)phenoxy]-N-[(6-methylisoquinolin-5-yl)methyl]cyclobutan-1-amine;hydrochloride

trans-(1R,2R)-2-[4-fluoro-3-(trifluoromethyl)phenoxy]-N-[(6-methylisoquinolin-5-yl)methyl]cyclobutan-1-amine;hydrochloride (PubChem CID 170556738) has the molecular formula C22H21ClF4N2O and a molecular weight of 440.87 g/mol. Its IUPAC name is trans-(1R,2R)-2-[4-fluoro-3-(trifluoromethyl)phenoxy]-N-[(6-methylisoquinolin-5-yl)methyl]cyclobutan-1-amine;hydrochloride.

Molecular Properties

• Compound Name: trans-(1R,2R)-2-[4-fluoro-3-(trifluoromethyl)phenoxy]-N-[(6-methylisoquinolin-5-yl)methyl]cyclobutan-1-amine;hydrochloride
• PubChem CID: 170556738
• Molecular Formula: C22H21ClF4N2O
• Molecular Weight: 440.87 g/mol
• Exact Mass: 440.13
• IUPAC Name: trans-(1R,2R)-2-[4-fluoro-3-(trifluoromethyl)phenoxy]-N-[(6-methylisoquinolin-5-yl)methyl]cyclobutan-1-amine;hydrochloride
• SMILES: Cc1ccc2cnccc2c1CN[C@@H]1CC[C@H]1Oc1ccc(F)c(C(F)(F)F)c1.Cl
• InChI: InChI=1S/C22H20F4N2O.ClH/c1-13-2-3-14-11-27-9-8-16(14)17(13)12-28-20-6-7-21(20)29-15-4-5-19(23)18(10-15)22(24,25)26;/h2-5,8-11,20-21,28H,6-7,12H2,1H3;1H/t20-,21-;/m1./s1
• InChIKey: SNXPQDIKUSSOTR-MUCZFFFMSA-N
• XLogP: 5.82
• TPSA: 34.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	440.87
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-[4-fluoro-3-(trifluoromethyl)phenoxy]-N-[(6-methylisoquinolin-5-yl)methyl]cyclobutan-1-amine;hydrochloride?

The IUPAC name of trans-(1R,2R)-2-[4-fluoro-3-(trifluoromethyl)phenoxy]-N-[(6-methylisoquinolin-5-yl)methyl]cyclobutan-1-amine;hydrochloride (CID 170556738) is trans-(1R,2R)-2-[4-fluoro-3-(trifluoromethyl)phenoxy]-N-[(6-methylisoquinolin-5-yl)methyl]cyclobutan-1-amine;hydrochloride.

What is the SMILES notation for trans-(1R,2R)-2-[4-fluoro-3-(trifluoromethyl)phenoxy]-N-[(6-methylisoquinolin-5-yl)methyl]cyclobutan-1-amine;hydrochloride?

The canonical SMILES for trans-(1R,2R)-2-[4-fluoro-3-(trifluoromethyl)phenoxy]-N-[(6-methylisoquinolin-5-yl)methyl]cyclobutan-1-amine;hydrochloride is Cc1ccc2cnccc2c1CN[C@@H]1CC[C@H]1Oc1ccc(F)c(C(F)(F)F)c1.Cl.

What is the InChIKey of trans-(1R,2R)-2-[4-fluoro-3-(trifluoromethyl)phenoxy]-N-[(6-methylisoquinolin-5-yl)methyl]cyclobutan-1-amine;hydrochloride?

The InChIKey is SNXPQDIKUSSOTR-MUCZFFFMSA-N. The full InChI is InChI=1S/C22H20F4N2O.ClH/c1-13-2-3-14-11-27-9-8-16(14)17(13)12-28-20-6-7-21(20)29-15-4-5-19(23)18(10-15)22(24,25)26;/h2-5,8-11,20-21,28H,6-7,12H2,1H3;1H/t20-,21-;/m1./s1.

What are the key properties of trans-(1R,2R)-2-[4-fluoro-3-(trifluoromethyl)phenoxy]-N-[(6-methylisoquinolin-5-yl)methyl]cyclobutan-1-amine;hydrochloride?

trans-(1R,2R)-2-[4-fluoro-3-(trifluoromethyl)phenoxy]-N-[(6-methylisoquinolin-5-yl)methyl]cyclobutan-1-amine;hydrochloride has a molecular weight of 440.87 g/mol, XLogP of 5.82, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1R,2R)-2-[4-fluoro-3-(trifluoromethyl)phenoxy]-N-[(6-methylisoquinolin-5-yl)methyl]cyclobutan-1-amine;hydrochloride is sourced from PubChem (CID 170556738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).