[5-amino-2-methyl-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-3H-1-benzofuran-2-yl]methanol

C16H22F3N3O2 — CID 129298445

IUPAC[5-amino-2-methyl-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-3H-1-benzofuran-2-yl]methanol
SMILESCC1(CO)Cc2cc(N)c(N3CCN(CC(F)(F)F)CC3)cc2O1
InChIInChI=1S/C16H22F3N3O2/c1-15(10-23)8-11-6-12(20)13(7-14(11)24-15)22-4-2-21(3-5-22)9-16(17,18)19/h6-7,23H,2-5,8-10,20H2,1H3
InChIKeySIFMHDGVMCPBAH-UHFFFAOYSA-N
MW345.37 g/mol
LogP1.64
Rot. Bonds3

About [5-amino-2-methyl-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-3H-1-benzofuran-2-yl]methanol

[5-amino-2-methyl-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-3H-1-benzofuran-2-yl]methanol (PubChem CID 129298445) has the molecular formula C16H22F3N3O2 and a molecular weight of 345.37 g/mol. Its IUPAC name is [5-amino-2-methyl-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-3H-1-benzofuran-2-yl]methanol.

Molecular Properties

Compound Name[5-amino-2-methyl-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-3H-1-benzofuran-2-yl]methanol
PubChem CID129298445
Molecular FormulaC16H22F3N3O2
Molecular Weight345.37 g/mol
Exact Mass345.17
IUPAC Name[5-amino-2-methyl-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-3H-1-benzofuran-2-yl]methanol
SMILESCC1(CO)Cc2cc(N)c(N3CCN(CC(F)(F)F)CC3)cc2O1
InChIInChI=1S/C16H22F3N3O2/c1-15(10-23)8-11-6-12(20)13(7-14(11)24-15)22-4-2-21(3-5-22)9-16(17,18)19/h6-7,23H,2-5,8-10,20H2,1H3
InChIKeySIFMHDGVMCPBAH-UHFFFAOYSA-N
XLogP1.64
TPSA61.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.37
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [5-amino-2-methyl-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-3H-1-benzofuran-2-yl]methanol?
The IUPAC name of [5-amino-2-methyl-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-3H-1-benzofuran-2-yl]methanol (CID 129298445) is [5-amino-2-methyl-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-3H-1-benzofuran-2-yl]methanol.
What is the SMILES notation for [5-amino-2-methyl-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-3H-1-benzofuran-2-yl]methanol?
The canonical SMILES for [5-amino-2-methyl-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-3H-1-benzofuran-2-yl]methanol is CC1(CO)Cc2cc(N)c(N3CCN(CC(F)(F)F)CC3)cc2O1.
What is the InChIKey of [5-amino-2-methyl-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-3H-1-benzofuran-2-yl]methanol?
The InChIKey is SIFMHDGVMCPBAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F3N3O2/c1-15(10-23)8-11-6-12(20)13(7-14(11)24-15)22-4-2-21(3-5-22)9-16(17,18)19/h6-7,23H,2-5,8-10,20H2,1H3.
What are the key properties of [5-amino-2-methyl-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-3H-1-benzofuran-2-yl]methanol?
[5-amino-2-methyl-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-3H-1-benzofuran-2-yl]methanol has a molecular weight of 345.37 g/mol, XLogP of 1.64, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-amino-2-methyl-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-3H-1-benzofuran-2-yl]methanol is sourced from PubChem (CID 129298445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).