1-[2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]phenyl]-N-methylmethanamine;hydrochloride

C17H19ClF3N — CID 172876616

IUPAC1-[2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]phenyl]-N-methylmethanamine;hydrochloride
SMILESCNCc1c(C)cc(-c2ccccc2C(F)(F)F)cc1C.Cl
InChIInChI=1S/C17H18F3N.ClH/c1-11-8-13(9-12(2)15(11)10-21-3)14-6-4-5-7-16(14)17(18,19)20;/h4-9,21H,10H2,1-3H3;1H
InChIKeyAURBIKUOVSPAQI-UHFFFAOYSA-N
MW329.79 g/mol
LogP5.13
Rot. Bonds3

About 1-[2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]phenyl]-N-methylmethanamine;hydrochloride

1-[2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]phenyl]-N-methylmethanamine;hydrochloride (PubChem CID 172876616) has the molecular formula C17H19ClF3N and a molecular weight of 329.79 g/mol. Its IUPAC name is 1-[2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]phenyl]-N-methylmethanamine;hydrochloride.

Molecular Properties

Compound Name1-[2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]phenyl]-N-methylmethanamine;hydrochloride
PubChem CID172876616
Molecular FormulaC17H19ClF3N
Molecular Weight329.79 g/mol
Exact Mass329.12
IUPAC Name1-[2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]phenyl]-N-methylmethanamine;hydrochloride
SMILESCNCc1c(C)cc(-c2ccccc2C(F)(F)F)cc1C.Cl
InChIInChI=1S/C17H18F3N.ClH/c1-11-8-13(9-12(2)15(11)10-21-3)14-6-4-5-7-16(14)17(18,19)20;/h4-9,21H,10H2,1-3H3;1H
InChIKeyAURBIKUOVSPAQI-UHFFFAOYSA-N
XLogP5.13
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.79
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-[2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]phenyl]-N-methylmethanamine;hydrochloride?
The IUPAC name of 1-[2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]phenyl]-N-methylmethanamine;hydrochloride (CID 172876616) is 1-[2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]phenyl]-N-methylmethanamine;hydrochloride.
What is the SMILES notation for 1-[2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]phenyl]-N-methylmethanamine;hydrochloride?
The canonical SMILES for 1-[2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]phenyl]-N-methylmethanamine;hydrochloride is CNCc1c(C)cc(-c2ccccc2C(F)(F)F)cc1C.Cl.
What is the InChIKey of 1-[2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]phenyl]-N-methylmethanamine;hydrochloride?
The InChIKey is AURBIKUOVSPAQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3N.ClH/c1-11-8-13(9-12(2)15(11)10-21-3)14-6-4-5-7-16(14)17(18,19)20;/h4-9,21H,10H2,1-3H3;1H.
What are the key properties of 1-[2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]phenyl]-N-methylmethanamine;hydrochloride?
1-[2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]phenyl]-N-methylmethanamine;hydrochloride has a molecular weight of 329.79 g/mol, XLogP of 5.13, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]phenyl]-N-methylmethanamine;hydrochloride is sourced from PubChem (CID 172876616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).