(3S)-1-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-4-ium-1-yl]-4,4,4-trifluoro-3-hydroxy-3-methylbutan-1-one

C18H24F3N2O3+ — CID 8968347

IUPAC(3S)-1-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-4-ium-1-yl]-4,4,4-trifluoro-3-hydroxy-3-methylbutan-1-one
SMILESC[C@](O)(CC(=O)N1CC[NH+](Cc2ccc3c(c2)CCO3)CC1)C(F)(F)F
InChIInChI=1S/C18H23F3N2O3/c1-17(25,18(19,20)21)11-16(24)23-7-5-22(6-8-23)12-13-2-3-15-14(10-13)4-9-26-15/h2-3,10,25H,4-9,11-12H2,1H3/p+1/t17-/m0/s1
InChIKeySKXJDOPHJDSEAO-KRWDZBQOSA-O
MW373.40 g/mol
LogP0.55
Rot. Bonds4

About (3S)-1-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-4-ium-1-yl]-4,4,4-trifluoro-3-hydroxy-3-methylbutan-1-one

(3S)-1-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-4-ium-1-yl]-4,4,4-trifluoro-3-hydroxy-3-methylbutan-1-one (PubChem CID 8968347) has the molecular formula C18H24F3N2O3+ and a molecular weight of 373.40 g/mol. Its IUPAC name is (3S)-1-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-4-ium-1-yl]-4,4,4-trifluoro-3-hydroxy-3-methylbutan-1-one.

Molecular Properties

Compound Name(3S)-1-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-4-ium-1-yl]-4,4,4-trifluoro-3-hydroxy-3-methylbutan-1-one
PubChem CID8968347
Molecular FormulaC18H24F3N2O3+
Molecular Weight373.40 g/mol
Exact Mass373.17
IUPAC Name(3S)-1-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-4-ium-1-yl]-4,4,4-trifluoro-3-hydroxy-3-methylbutan-1-one
SMILESC[C@](O)(CC(=O)N1CC[NH+](Cc2ccc3c(c2)CCO3)CC1)C(F)(F)F
InChIInChI=1S/C18H23F3N2O3/c1-17(25,18(19,20)21)11-16(24)23-7-5-22(6-8-23)12-13-2-3-15-14(10-13)4-9-26-15/h2-3,10,25H,4-9,11-12H2,1H3/p+1/t17-/m0/s1
InChIKeySKXJDOPHJDSEAO-KRWDZBQOSA-O
XLogP0.55
TPSA54.21 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.40
LogP ≤ 50.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anisol_B(2)', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

1-[4-[2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 110801585
1-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-2-(trifluoromethylsulfanyl)ethanone
CID 55650266
2-[[2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-methylamino]acetic acid
CID 119906302
2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-(3,5-dimethylphenyl)acetamide
CID 9126593
methyl 3-[[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1,4-diium-1-yl]methyl]benzoate
CID 9127129
4-(2,3-dihydro-1-benzofuran-5-ylmethyl)-N-(furan-2-ylmethyl)piperazin-4-ium-1-carbothioamide
CID 8500172
1-[4-[2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]-1,4-diazepan-1-yl]-2-methylpropan-1-one
CID 110806404
2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-(2-fluorophenyl)acetamide
CID 9126689
2-(2,3-dihydro-1-benzofuran-5-yl)-1-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]ethanone
CID 55586442
5-(2,3-dihydro-1-benzofuran-5-yl)-1,1,1-trifluoropentan-3-one
CID 65446247
N-[(1R)-1-(4-chlorophenyl)ethyl]-2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1,4-diium-1-yl]acetamide
CID 9127155
(2S)-2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-(4-fluorophenyl)propanamide
CID 9126958

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-4-ium-1-yl]-4,4,4-trifluoro-3-hydroxy-3-methylbutan-1-one?
The IUPAC name of (3S)-1-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-4-ium-1-yl]-4,4,4-trifluoro-3-hydroxy-3-methylbutan-1-one (CID 8968347) is (3S)-1-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-4-ium-1-yl]-4,4,4-trifluoro-3-hydroxy-3-methylbutan-1-one.
What is the SMILES notation for (3S)-1-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-4-ium-1-yl]-4,4,4-trifluoro-3-hydroxy-3-methylbutan-1-one?
The canonical SMILES for (3S)-1-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-4-ium-1-yl]-4,4,4-trifluoro-3-hydroxy-3-methylbutan-1-one is C[C@](O)(CC(=O)N1CC[NH+](Cc2ccc3c(c2)CCO3)CC1)C(F)(F)F.
What is the InChIKey of (3S)-1-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-4-ium-1-yl]-4,4,4-trifluoro-3-hydroxy-3-methylbutan-1-one?
The InChIKey is SKXJDOPHJDSEAO-KRWDZBQOSA-O. The full InChI is InChI=1S/C18H23F3N2O3/c1-17(25,18(19,20)21)11-16(24)23-7-5-22(6-8-23)12-13-2-3-15-14(10-13)4-9-26-15/h2-3,10,25H,4-9,11-12H2,1H3/p+1/t17-/m0/s1.
What are the key properties of (3S)-1-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-4-ium-1-yl]-4,4,4-trifluoro-3-hydroxy-3-methylbutan-1-one?
(3S)-1-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-4-ium-1-yl]-4,4,4-trifluoro-3-hydroxy-3-methylbutan-1-one has a molecular weight of 373.40 g/mol, XLogP of 0.55, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-4-ium-1-yl]-4,4,4-trifluoro-3-hydroxy-3-methylbutan-1-one is sourced from PubChem (CID 8968347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).