N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]ethanamine;2,2,2-trifluoroacetic acid

C16H23F3N2O2 — CID 67329616

IUPACN-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]ethanamine;2,2,2-trifluoroacetic acid
SMILESCCNCc1ccc(CN2CCCC2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H22N2.C2HF3O2/c1-2-15-11-13-5-7-14(8-6-13)12-16-9-3-4-10-16;3-2(4,5)1(6)7/h5-8,15H,2-4,9-12H2,1H3;(H,6,7)
InChIKeyZELJNBXDVCDSSS-UHFFFAOYSA-N
MW332.37 g/mol
LogP3.03
Rot. Bonds5

About N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]ethanamine;2,2,2-trifluoroacetic acid

N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]ethanamine;2,2,2-trifluoroacetic acid (PubChem CID 67329616) has the molecular formula C16H23F3N2O2 and a molecular weight of 332.37 g/mol. Its IUPAC name is N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]ethanamine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]ethanamine;2,2,2-trifluoroacetic acid
PubChem CID67329616
Molecular FormulaC16H23F3N2O2
Molecular Weight332.37 g/mol
Exact Mass332.17
IUPAC NameN-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]ethanamine;2,2,2-trifluoroacetic acid
SMILESCCNCc1ccc(CN2CCCC2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H22N2.C2HF3O2/c1-2-15-11-13-5-7-14(8-6-13)12-16-9-3-4-10-16;3-2(4,5)1(6)7/h5-8,15H,2-4,9-12H2,1H3;(H,6,7)
InChIKeyZELJNBXDVCDSSS-UHFFFAOYSA-N
XLogP3.03
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.37
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]ethanamine;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]ethanamine;2,2,2-trifluoroacetic acid (CID 67329616) is N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]ethanamine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]ethanamine;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]ethanamine;2,2,2-trifluoroacetic acid is CCNCc1ccc(CN2CCCC2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]ethanamine;2,2,2-trifluoroacetic acid?
The InChIKey is ZELJNBXDVCDSSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2.C2HF3O2/c1-2-15-11-13-5-7-14(8-6-13)12-16-9-3-4-10-16;3-2(4,5)1(6)7/h5-8,15H,2-4,9-12H2,1H3;(H,6,7).
What are the key properties of N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]ethanamine;2,2,2-trifluoroacetic acid?
N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]ethanamine;2,2,2-trifluoroacetic acid has a molecular weight of 332.37 g/mol, XLogP of 3.03, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]ethanamine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67329616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).