N-[[1-[(3-fluorophenyl)methyl]piperidin-3-yl]methyl]-2-methoxyethanamine;bis(2,2,2-trifluoroacetic acid)

C20H27F7N2O5 — CID 134364404

IUPACN-[[1-[(3-fluorophenyl)methyl]piperidin-3-yl]methyl]-2-methoxyethanamine;bis(2,2,2-trifluoroacetic acid)
SMILESCOCCNCC1CCCN(Cc2cccc(F)c2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C16H25FN2O.2C2HF3O2/c1-20-9-7-18-11-15-5-3-8-19(13-15)12-14-4-2-6-16(17)10-14;2*3-2(4,5)1(6)7/h2,4,6,10,15,18H,3,5,7-9,11-13H2,1H3;2*(H,6,7)
InChIKeyIMAPCDKSUAJLJF-UHFFFAOYSA-N
MW508.43 g/mol
LogP3.54
Rot. Bonds7

About N-[[1-[(3-fluorophenyl)methyl]piperidin-3-yl]methyl]-2-methoxyethanamine;bis(2,2,2-trifluoroacetic acid)

N-[[1-[(3-fluorophenyl)methyl]piperidin-3-yl]methyl]-2-methoxyethanamine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 134364404) has the molecular formula C20H27F7N2O5 and a molecular weight of 508.43 g/mol. Its IUPAC name is N-[[1-[(3-fluorophenyl)methyl]piperidin-3-yl]methyl]-2-methoxyethanamine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound NameN-[[1-[(3-fluorophenyl)methyl]piperidin-3-yl]methyl]-2-methoxyethanamine;bis(2,2,2-trifluoroacetic acid)
PubChem CID134364404
Molecular FormulaC20H27F7N2O5
Molecular Weight508.43 g/mol
Exact Mass508.18
IUPAC NameN-[[1-[(3-fluorophenyl)methyl]piperidin-3-yl]methyl]-2-methoxyethanamine;bis(2,2,2-trifluoroacetic acid)
SMILESCOCCNCC1CCCN(Cc2cccc(F)c2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C16H25FN2O.2C2HF3O2/c1-20-9-7-18-11-15-5-3-8-19(13-15)12-14-4-2-6-16(17)10-14;2*3-2(4,5)1(6)7/h2,4,6,10,15,18H,3,5,7-9,11-13H2,1H3;2*(H,6,7)
InChIKeyIMAPCDKSUAJLJF-UHFFFAOYSA-N
XLogP3.54
TPSA99.10 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.43
LogP ≤ 53.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[1-[(3-fluorophenyl)methyl]piperidin-3-yl]methyl]-2-methoxyethanamine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of N-[[1-[(3-fluorophenyl)methyl]piperidin-3-yl]methyl]-2-methoxyethanamine;bis(2,2,2-trifluoroacetic acid) (CID 134364404) is N-[[1-[(3-fluorophenyl)methyl]piperidin-3-yl]methyl]-2-methoxyethanamine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for N-[[1-[(3-fluorophenyl)methyl]piperidin-3-yl]methyl]-2-methoxyethanamine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for N-[[1-[(3-fluorophenyl)methyl]piperidin-3-yl]methyl]-2-methoxyethanamine;bis(2,2,2-trifluoroacetic acid) is COCCNCC1CCCN(Cc2cccc(F)c2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of N-[[1-[(3-fluorophenyl)methyl]piperidin-3-yl]methyl]-2-methoxyethanamine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is IMAPCDKSUAJLJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25FN2O.2C2HF3O2/c1-20-9-7-18-11-15-5-3-8-19(13-15)12-14-4-2-6-16(17)10-14;2*3-2(4,5)1(6)7/h2,4,6,10,15,18H,3,5,7-9,11-13H2,1H3;2*(H,6,7).
What are the key properties of N-[[1-[(3-fluorophenyl)methyl]piperidin-3-yl]methyl]-2-methoxyethanamine;bis(2,2,2-trifluoroacetic acid)?
N-[[1-[(3-fluorophenyl)methyl]piperidin-3-yl]methyl]-2-methoxyethanamine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 508.43 g/mol, XLogP of 3.54, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(3-fluorophenyl)methyl]piperidin-3-yl]methyl]-2-methoxyethanamine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 134364404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).