[1-[4-(2-methoxyphenoxy)phenyl]-1-(2,2,2-trifluoroethylsulfonyl)-2H-pyridin-1-ium-5-yl]methanamine

C21H22F3N2O4S+ — CID 22663636

IUPAC[1-[4-(2-methoxyphenoxy)phenyl]-1-(2,2,2-trifluoroethylsulfonyl)-2H-pyridin-1-ium-5-yl]methanamine
SMILESCOc1ccccc1Oc1ccc([N+]2(S(=O)(=O)CC(F)(F)F)C=C(CN)C=CC2)cc1
InChIInChI=1S/C21H22F3N2O4S/c1-29-19-6-2-3-7-20(19)30-18-10-8-17(9-11-18)26(12-4-5-16(13-25)14-26)31(27,28)15-21(22,23)24/h2-11,14H,12-13,15,25H2,1H3/q+1
InChIKeySVUCXLLSLDVBCB-UHFFFAOYSA-N
MW455.48 g/mol
LogP4.10
Rot. Bonds7

About [1-[4-(2-methoxyphenoxy)phenyl]-1-(2,2,2-trifluoroethylsulfonyl)-2H-pyridin-1-ium-5-yl]methanamine

[1-[4-(2-methoxyphenoxy)phenyl]-1-(2,2,2-trifluoroethylsulfonyl)-2H-pyridin-1-ium-5-yl]methanamine (PubChem CID 22663636) has the molecular formula C21H22F3N2O4S+ and a molecular weight of 455.48 g/mol. Its IUPAC name is [1-[4-(2-methoxyphenoxy)phenyl]-1-(2,2,2-trifluoroethylsulfonyl)-2H-pyridin-1-ium-5-yl]methanamine.

Molecular Properties

Compound Name[1-[4-(2-methoxyphenoxy)phenyl]-1-(2,2,2-trifluoroethylsulfonyl)-2H-pyridin-1-ium-5-yl]methanamine
PubChem CID22663636
Molecular FormulaC21H22F3N2O4S+
Molecular Weight455.48 g/mol
Exact Mass455.12
IUPAC Name[1-[4-(2-methoxyphenoxy)phenyl]-1-(2,2,2-trifluoroethylsulfonyl)-2H-pyridin-1-ium-5-yl]methanamine
SMILESCOc1ccccc1Oc1ccc([N+]2(S(=O)(=O)CC(F)(F)F)C=C(CN)C=CC2)cc1
InChIInChI=1S/C21H22F3N2O4S/c1-29-19-6-2-3-7-20(19)30-18-10-8-17(9-11-18)26(12-4-5-16(13-25)14-26)31(27,28)15-21(22,23)24/h2-11,14H,12-13,15,25H2,1H3/q+1
InChIKeySVUCXLLSLDVBCB-UHFFFAOYSA-N
XLogP4.10
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.48
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-[4-(2-methoxyphenoxy)phenyl]-1-(2,2,2-trifluoroethylsulfonyl)-2H-pyridin-1-ium-5-yl]methanamine?
The IUPAC name of [1-[4-(2-methoxyphenoxy)phenyl]-1-(2,2,2-trifluoroethylsulfonyl)-2H-pyridin-1-ium-5-yl]methanamine (CID 22663636) is [1-[4-(2-methoxyphenoxy)phenyl]-1-(2,2,2-trifluoroethylsulfonyl)-2H-pyridin-1-ium-5-yl]methanamine.
What is the SMILES notation for [1-[4-(2-methoxyphenoxy)phenyl]-1-(2,2,2-trifluoroethylsulfonyl)-2H-pyridin-1-ium-5-yl]methanamine?
The canonical SMILES for [1-[4-(2-methoxyphenoxy)phenyl]-1-(2,2,2-trifluoroethylsulfonyl)-2H-pyridin-1-ium-5-yl]methanamine is COc1ccccc1Oc1ccc([N+]2(S(=O)(=O)CC(F)(F)F)C=C(CN)C=CC2)cc1.
What is the InChIKey of [1-[4-(2-methoxyphenoxy)phenyl]-1-(2,2,2-trifluoroethylsulfonyl)-2H-pyridin-1-ium-5-yl]methanamine?
The InChIKey is SVUCXLLSLDVBCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N2O4S/c1-29-19-6-2-3-7-20(19)30-18-10-8-17(9-11-18)26(12-4-5-16(13-25)14-26)31(27,28)15-21(22,23)24/h2-11,14H,12-13,15,25H2,1H3/q+1.
What are the key properties of [1-[4-(2-methoxyphenoxy)phenyl]-1-(2,2,2-trifluoroethylsulfonyl)-2H-pyridin-1-ium-5-yl]methanamine?
[1-[4-(2-methoxyphenoxy)phenyl]-1-(2,2,2-trifluoroethylsulfonyl)-2H-pyridin-1-ium-5-yl]methanamine has a molecular weight of 455.48 g/mol, XLogP of 4.10, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-(2-methoxyphenoxy)phenyl]-1-(2,2,2-trifluoroethylsulfonyl)-2H-pyridin-1-ium-5-yl]methanamine is sourced from PubChem (CID 22663636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).