N-[(3-methyl-4-pyridin-3-yloxyphenyl)methyl]-4,5,6,7-tetrahydro-1-benzofuran-4-amine;2,2,2-trifluoroacetic acid

C23H23F3N2O4 — CID 166199669

IUPACN-[(3-methyl-4-pyridin-3-yloxyphenyl)methyl]-4,5,6,7-tetrahydro-1-benzofuran-4-amine;2,2,2-trifluoroacetic acid
SMILESCc1cc(CNC2CCCc3occc32)ccc1Oc1cccnc1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H22N2O2.C2HF3O2/c1-15-12-16(7-8-20(15)25-17-4-3-10-22-14-17)13-23-19-5-2-6-21-18(19)9-11-24-21;3-2(4,5)1(6)7/h3-4,7-12,14,19,23H,2,5-6,13H2,1H3;(H,6,7)
InChIKeyMPBDHYZDZGAXTH-UHFFFAOYSA-N
MW448.44 g/mol
LogP5.58
Rot. Bonds5

About N-[(3-methyl-4-pyridin-3-yloxyphenyl)methyl]-4,5,6,7-tetrahydro-1-benzofuran-4-amine;2,2,2-trifluoroacetic acid

N-[(3-methyl-4-pyridin-3-yloxyphenyl)methyl]-4,5,6,7-tetrahydro-1-benzofuran-4-amine;2,2,2-trifluoroacetic acid (PubChem CID 166199669) has the molecular formula C23H23F3N2O4 and a molecular weight of 448.44 g/mol. Its IUPAC name is N-[(3-methyl-4-pyridin-3-yloxyphenyl)methyl]-4,5,6,7-tetrahydro-1-benzofuran-4-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[(3-methyl-4-pyridin-3-yloxyphenyl)methyl]-4,5,6,7-tetrahydro-1-benzofuran-4-amine;2,2,2-trifluoroacetic acid
PubChem CID166199669
Molecular FormulaC23H23F3N2O4
Molecular Weight448.44 g/mol
Exact Mass448.16
IUPAC NameN-[(3-methyl-4-pyridin-3-yloxyphenyl)methyl]-4,5,6,7-tetrahydro-1-benzofuran-4-amine;2,2,2-trifluoroacetic acid
SMILESCc1cc(CNC2CCCc3occc32)ccc1Oc1cccnc1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H22N2O2.C2HF3O2/c1-15-12-16(7-8-20(15)25-17-4-3-10-22-14-17)13-23-19-5-2-6-21-18(19)9-11-24-21;3-2(4,5)1(6)7/h3-4,7-12,14,19,23H,2,5-6,13H2,1H3;(H,6,7)
InChIKeyMPBDHYZDZGAXTH-UHFFFAOYSA-N
XLogP5.58
TPSA84.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.44
LogP ≤ 55.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(3-methyl-4-pyridin-3-yloxyphenyl)methyl]-4,5,6,7-tetrahydro-1-benzofuran-4-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[(3-methyl-4-pyridin-3-yloxyphenyl)methyl]-4,5,6,7-tetrahydro-1-benzofuran-4-amine;2,2,2-trifluoroacetic acid (CID 166199669) is N-[(3-methyl-4-pyridin-3-yloxyphenyl)methyl]-4,5,6,7-tetrahydro-1-benzofuran-4-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[(3-methyl-4-pyridin-3-yloxyphenyl)methyl]-4,5,6,7-tetrahydro-1-benzofuran-4-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[(3-methyl-4-pyridin-3-yloxyphenyl)methyl]-4,5,6,7-tetrahydro-1-benzofuran-4-amine;2,2,2-trifluoroacetic acid is Cc1cc(CNC2CCCc3occc32)ccc1Oc1cccnc1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[(3-methyl-4-pyridin-3-yloxyphenyl)methyl]-4,5,6,7-tetrahydro-1-benzofuran-4-amine;2,2,2-trifluoroacetic acid?
The InChIKey is MPBDHYZDZGAXTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O2.C2HF3O2/c1-15-12-16(7-8-20(15)25-17-4-3-10-22-14-17)13-23-19-5-2-6-21-18(19)9-11-24-21;3-2(4,5)1(6)7/h3-4,7-12,14,19,23H,2,5-6,13H2,1H3;(H,6,7).
What are the key properties of N-[(3-methyl-4-pyridin-3-yloxyphenyl)methyl]-4,5,6,7-tetrahydro-1-benzofuran-4-amine;2,2,2-trifluoroacetic acid?
N-[(3-methyl-4-pyridin-3-yloxyphenyl)methyl]-4,5,6,7-tetrahydro-1-benzofuran-4-amine;2,2,2-trifluoroacetic acid has a molecular weight of 448.44 g/mol, XLogP of 5.58, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methyl-4-pyridin-3-yloxyphenyl)methyl]-4,5,6,7-tetrahydro-1-benzofuran-4-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 166199669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).