(3S)-1-[1-(2,3-dihydro-1H-inden-1-yl)ethyl]-3-(4-fluorophenoxy)piperidine;hydrochloride

C22H27ClFNO — CID 162488117

IUPAC(3S)-1-[1-(2,3-dihydro-1H-inden-1-yl)ethyl]-3-(4-fluorophenoxy)piperidine;hydrochloride
SMILESCC(C1CCc2ccccc21)N1CCC[C@H](Oc2ccc(F)cc2)C1.Cl
InChIInChI=1S/C22H26FNO.ClH/c1-16(21-13-8-17-5-2-3-7-22(17)21)24-14-4-6-20(15-24)25-19-11-9-18(23)10-12-19;/h2-3,5,7,9-12,16,20-21H,4,6,8,13-15H2,1H3;1H/t16?,20-,21?;/m0./s1
InChIKeySSEMAJDBCYHTAW-CSRSKQSISA-N
MW375.92 g/mol
LogP5.21
Rot. Bonds4

About (3S)-1-[1-(2,3-dihydro-1H-inden-1-yl)ethyl]-3-(4-fluorophenoxy)piperidine;hydrochloride

(3S)-1-[1-(2,3-dihydro-1H-inden-1-yl)ethyl]-3-(4-fluorophenoxy)piperidine;hydrochloride (PubChem CID 162488117) has the molecular formula C22H27ClFNO and a molecular weight of 375.92 g/mol. Its IUPAC name is (3S)-1-[1-(2,3-dihydro-1H-inden-1-yl)ethyl]-3-(4-fluorophenoxy)piperidine;hydrochloride.

Molecular Properties

Compound Name(3S)-1-[1-(2,3-dihydro-1H-inden-1-yl)ethyl]-3-(4-fluorophenoxy)piperidine;hydrochloride
PubChem CID162488117
Molecular FormulaC22H27ClFNO
Molecular Weight375.92 g/mol
Exact Mass375.18
IUPAC Name(3S)-1-[1-(2,3-dihydro-1H-inden-1-yl)ethyl]-3-(4-fluorophenoxy)piperidine;hydrochloride
SMILESCC(C1CCc2ccccc21)N1CCC[C@H](Oc2ccc(F)cc2)C1.Cl
InChIInChI=1S/C22H26FNO.ClH/c1-16(21-13-8-17-5-2-3-7-22(17)21)24-14-4-6-20(15-24)25-19-11-9-18(23)10-12-19;/h2-3,5,7,9-12,16,20-21H,4,6,8,13-15H2,1H3;1H/t16?,20-,21?;/m0./s1
InChIKeySSEMAJDBCYHTAW-CSRSKQSISA-N
XLogP5.21
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.92
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[1-(2,3-dihydro-1H-inden-1-yl)ethyl]-4-(4-fluorophenoxy)piperidine
CID 134242856
3-(4-fluorophenoxy)-1-propan-2-ylpiperidine
CID 138636971
1-(2,3-dihydro-1H-inden-1-ylmethyl)-4-(4-fluorophenoxy)azepane;hydrochloride
CID 134231651
(3S)-1-[(1S,2S)-1-(4-fluorophenoxy)-1,2,3,4-tetrahydronaphthalen-2-yl]piperidin-3-amine
CID 58393518
(1R)-1-propan-2-yl-2,3-dihydro-1H-indene
CID 59961726
(2R)-1-[[(1S)-2,3-dihydro-1H-inden-1-yl]oxy]-3-[4-(4-fluorophenoxy)piperidin-1-yl]propan-2-ol
CID 138696420
5-(1-propan-2-ylpiperidin-3-yl)oxy-1,2,3,4-tetrahydroisoquinoline
CID 115076287
1-(2,3-dihydro-1H-inden-1-yl)ethanamine
CID 23332534
2,3-dihydro-1H-inden-1-yl-(4-fluoro-2-methylphenyl)methanamine
CID 65406101
5-cyclopropyl-2-fluoro-4-[1-[(1S)-1-(4-fluorophenyl)ethyl]piperidin-3-yl]oxybenzoic acid
CID 118353523
ethane;1-methyl-3-phenoxypiperidine
CID 176561362
1-(4-fluoro-2-methylphenyl)sulfonyl-3-phenoxypiperidine
CID 110605443

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[1-(2,3-dihydro-1H-inden-1-yl)ethyl]-3-(4-fluorophenoxy)piperidine;hydrochloride?
The IUPAC name of (3S)-1-[1-(2,3-dihydro-1H-inden-1-yl)ethyl]-3-(4-fluorophenoxy)piperidine;hydrochloride (CID 162488117) is (3S)-1-[1-(2,3-dihydro-1H-inden-1-yl)ethyl]-3-(4-fluorophenoxy)piperidine;hydrochloride.
What is the SMILES notation for (3S)-1-[1-(2,3-dihydro-1H-inden-1-yl)ethyl]-3-(4-fluorophenoxy)piperidine;hydrochloride?
The canonical SMILES for (3S)-1-[1-(2,3-dihydro-1H-inden-1-yl)ethyl]-3-(4-fluorophenoxy)piperidine;hydrochloride is CC(C1CCc2ccccc21)N1CCC[C@H](Oc2ccc(F)cc2)C1.Cl.
What is the InChIKey of (3S)-1-[1-(2,3-dihydro-1H-inden-1-yl)ethyl]-3-(4-fluorophenoxy)piperidine;hydrochloride?
The InChIKey is SSEMAJDBCYHTAW-CSRSKQSISA-N. The full InChI is InChI=1S/C22H26FNO.ClH/c1-16(21-13-8-17-5-2-3-7-22(17)21)24-14-4-6-20(15-24)25-19-11-9-18(23)10-12-19;/h2-3,5,7,9-12,16,20-21H,4,6,8,13-15H2,1H3;1H/t16?,20-,21?;/m0./s1.
What are the key properties of (3S)-1-[1-(2,3-dihydro-1H-inden-1-yl)ethyl]-3-(4-fluorophenoxy)piperidine;hydrochloride?
(3S)-1-[1-(2,3-dihydro-1H-inden-1-yl)ethyl]-3-(4-fluorophenoxy)piperidine;hydrochloride has a molecular weight of 375.92 g/mol, XLogP of 5.21, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[1-(2,3-dihydro-1H-inden-1-yl)ethyl]-3-(4-fluorophenoxy)piperidine;hydrochloride is sourced from PubChem (CID 162488117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).