N-[(3,4-dimethoxyphenyl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine

C16H23F3N2O2 — CID 119127001

IUPACN-[(3,4-dimethoxyphenyl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine
SMILESCOc1ccc(CNCC2CCN(CC(F)(F)F)C2)cc1OC
InChIInChI=1S/C16H23F3N2O2/c1-22-14-4-3-12(7-15(14)23-2)8-20-9-13-5-6-21(10-13)11-16(17,18)19/h3-4,7,13,20H,5-6,8-11H2,1-2H3
InChIKeyBUQSVTOEEDZFHO-UHFFFAOYSA-N
MW332.37 g/mol
LogP2.68
Rot. Bonds7

About N-[(3,4-dimethoxyphenyl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine

N-[(3,4-dimethoxyphenyl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine (PubChem CID 119127001) has the molecular formula C16H23F3N2O2 and a molecular weight of 332.37 g/mol. Its IUPAC name is N-[(3,4-dimethoxyphenyl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine.

Molecular Properties

Compound NameN-[(3,4-dimethoxyphenyl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine
PubChem CID119127001
Molecular FormulaC16H23F3N2O2
Molecular Weight332.37 g/mol
Exact Mass332.17
IUPAC NameN-[(3,4-dimethoxyphenyl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine
SMILESCOc1ccc(CNCC2CCN(CC(F)(F)F)C2)cc1OC
InChIInChI=1S/C16H23F3N2O2/c1-22-14-4-3-12(7-15(14)23-2)8-20-9-13-5-6-21(10-13)11-16(17,18)19/h3-4,7,13,20H,5-6,8-11H2,1-2H3
InChIKeyBUQSVTOEEDZFHO-UHFFFAOYSA-N
XLogP2.68
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.37
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[(3,4-dimethoxyphenyl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine?
The IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine (CID 119127001) is N-[(3,4-dimethoxyphenyl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine.
What is the SMILES notation for N-[(3,4-dimethoxyphenyl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine?
The canonical SMILES for N-[(3,4-dimethoxyphenyl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine is COc1ccc(CNCC2CCN(CC(F)(F)F)C2)cc1OC.
What is the InChIKey of N-[(3,4-dimethoxyphenyl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine?
The InChIKey is BUQSVTOEEDZFHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23F3N2O2/c1-22-14-4-3-12(7-15(14)23-2)8-20-9-13-5-6-21(10-13)11-16(17,18)19/h3-4,7,13,20H,5-6,8-11H2,1-2H3.
What are the key properties of N-[(3,4-dimethoxyphenyl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine?
N-[(3,4-dimethoxyphenyl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine has a molecular weight of 332.37 g/mol, XLogP of 2.68, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dimethoxyphenyl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine is sourced from PubChem (CID 119127001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).