(4-fluorophenyl)-[4-[[(1R,2S)-2-(methylamino)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methanone;hydrochloride

C23H21ClFNO2 — CID 70069436

IUPAC(4-fluorophenyl)-[4-[[(1R,2S)-2-(methylamino)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methanone;hydrochloride
SMILESCN[C@H]1Cc2ccccc2[C@H]1Oc1ccc(C(=O)c2ccc(F)cc2)cc1.Cl
InChIInChI=1S/C23H20FNO2.ClH/c1-25-21-14-17-4-2-3-5-20(17)23(21)27-19-12-8-16(9-13-19)22(26)15-6-10-18(24)11-7-15;/h2-13,21,23,25H,14H2,1H3;1H/t21-,23+;/m0./s1
InChIKeyKSTSQBHAQQWCMZ-ITOBZAKTSA-N
MW397.88 g/mol
LogP4.74
Rot. Bonds5

About (4-fluorophenyl)-[4-[[(1R,2S)-2-(methylamino)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methanone;hydrochloride

(4-fluorophenyl)-[4-[[(1R,2S)-2-(methylamino)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methanone;hydrochloride (PubChem CID 70069436) has the molecular formula C23H21ClFNO2 and a molecular weight of 397.88 g/mol. Its IUPAC name is (4-fluorophenyl)-[4-[[(1R,2S)-2-(methylamino)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methanone;hydrochloride.

Molecular Properties

Compound Name(4-fluorophenyl)-[4-[[(1R,2S)-2-(methylamino)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methanone;hydrochloride
PubChem CID70069436
Molecular FormulaC23H21ClFNO2
Molecular Weight397.88 g/mol
Exact Mass397.12
IUPAC Name(4-fluorophenyl)-[4-[[(1R,2S)-2-(methylamino)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methanone;hydrochloride
SMILESCN[C@H]1Cc2ccccc2[C@H]1Oc1ccc(C(=O)c2ccc(F)cc2)cc1.Cl
InChIInChI=1S/C23H20FNO2.ClH/c1-25-21-14-17-4-2-3-5-20(17)23(21)27-19-12-8-16(9-13-19)22(26)15-6-10-18(24)11-7-15;/h2-13,21,23,25H,14H2,1H3;1H/t21-,23+;/m0./s1
InChIKeyKSTSQBHAQQWCMZ-ITOBZAKTSA-N
XLogP4.74
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.88
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl)-[4-[[(1R,2S)-2-(methylamino)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methanone;hydrochloride?
The IUPAC name of (4-fluorophenyl)-[4-[[(1R,2S)-2-(methylamino)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methanone;hydrochloride (CID 70069436) is (4-fluorophenyl)-[4-[[(1R,2S)-2-(methylamino)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methanone;hydrochloride.
What is the SMILES notation for (4-fluorophenyl)-[4-[[(1R,2S)-2-(methylamino)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methanone;hydrochloride?
The canonical SMILES for (4-fluorophenyl)-[4-[[(1R,2S)-2-(methylamino)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methanone;hydrochloride is CN[C@H]1Cc2ccccc2[C@H]1Oc1ccc(C(=O)c2ccc(F)cc2)cc1.Cl.
What is the InChIKey of (4-fluorophenyl)-[4-[[(1R,2S)-2-(methylamino)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methanone;hydrochloride?
The InChIKey is KSTSQBHAQQWCMZ-ITOBZAKTSA-N. The full InChI is InChI=1S/C23H20FNO2.ClH/c1-25-21-14-17-4-2-3-5-20(17)23(21)27-19-12-8-16(9-13-19)22(26)15-6-10-18(24)11-7-15;/h2-13,21,23,25H,14H2,1H3;1H/t21-,23+;/m0./s1.
What are the key properties of (4-fluorophenyl)-[4-[[(1R,2S)-2-(methylamino)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methanone;hydrochloride?
(4-fluorophenyl)-[4-[[(1R,2S)-2-(methylamino)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methanone;hydrochloride has a molecular weight of 397.88 g/mol, XLogP of 4.74, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl)-[4-[[(1R,2S)-2-(methylamino)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methanone;hydrochloride is sourced from PubChem (CID 70069436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).