1-[3,4-dimethoxy-5-[2-(trifluoromethyl)phenyl]phenyl]-N-methylethanamine

C18H20F3NO2 — CID 110447814

IUPAC1-[3,4-dimethoxy-5-[2-(trifluoromethyl)phenyl]phenyl]-N-methylethanamine
SMILESCNC(C)c1cc(OC)c(OC)c(-c2ccccc2C(F)(F)F)c1
InChIInChI=1S/C18H20F3NO2/c1-11(22-2)12-9-14(17(24-4)16(10-12)23-3)13-7-5-6-8-15(13)18(19,20)21/h5-11,22H,1-4H3
InChIKeyZYXBQULZGRVURJ-UHFFFAOYSA-N
MW339.36 g/mol
LogP4.67
Rot. Bonds5

About 1-[3,4-dimethoxy-5-[2-(trifluoromethyl)phenyl]phenyl]-N-methylethanamine

1-[3,4-dimethoxy-5-[2-(trifluoromethyl)phenyl]phenyl]-N-methylethanamine (PubChem CID 110447814) has the molecular formula C18H20F3NO2 and a molecular weight of 339.36 g/mol. Its IUPAC name is 1-[3,4-dimethoxy-5-[2-(trifluoromethyl)phenyl]phenyl]-N-methylethanamine.

Molecular Properties

Compound Name1-[3,4-dimethoxy-5-[2-(trifluoromethyl)phenyl]phenyl]-N-methylethanamine
PubChem CID110447814
Molecular FormulaC18H20F3NO2
Molecular Weight339.36 g/mol
Exact Mass339.14
IUPAC Name1-[3,4-dimethoxy-5-[2-(trifluoromethyl)phenyl]phenyl]-N-methylethanamine
SMILESCNC(C)c1cc(OC)c(OC)c(-c2ccccc2C(F)(F)F)c1
InChIInChI=1S/C18H20F3NO2/c1-11(22-2)12-9-14(17(24-4)16(10-12)23-3)13-7-5-6-8-15(13)18(19,20)21/h5-11,22H,1-4H3
InChIKeyZYXBQULZGRVURJ-UHFFFAOYSA-N
XLogP4.67
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.36
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[3,4-dimethoxy-5-[2-(trifluoromethyl)phenyl]phenyl]-N-methylethanamine?
The IUPAC name of 1-[3,4-dimethoxy-5-[2-(trifluoromethyl)phenyl]phenyl]-N-methylethanamine (CID 110447814) is 1-[3,4-dimethoxy-5-[2-(trifluoromethyl)phenyl]phenyl]-N-methylethanamine.
What is the SMILES notation for 1-[3,4-dimethoxy-5-[2-(trifluoromethyl)phenyl]phenyl]-N-methylethanamine?
The canonical SMILES for 1-[3,4-dimethoxy-5-[2-(trifluoromethyl)phenyl]phenyl]-N-methylethanamine is CNC(C)c1cc(OC)c(OC)c(-c2ccccc2C(F)(F)F)c1.
What is the InChIKey of 1-[3,4-dimethoxy-5-[2-(trifluoromethyl)phenyl]phenyl]-N-methylethanamine?
The InChIKey is ZYXBQULZGRVURJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3NO2/c1-11(22-2)12-9-14(17(24-4)16(10-12)23-3)13-7-5-6-8-15(13)18(19,20)21/h5-11,22H,1-4H3.
What are the key properties of 1-[3,4-dimethoxy-5-[2-(trifluoromethyl)phenyl]phenyl]-N-methylethanamine?
1-[3,4-dimethoxy-5-[2-(trifluoromethyl)phenyl]phenyl]-N-methylethanamine has a molecular weight of 339.36 g/mol, XLogP of 4.67, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,4-dimethoxy-5-[2-(trifluoromethyl)phenyl]phenyl]-N-methylethanamine is sourced from PubChem (CID 110447814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).