1-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2,3-dihydro-1H-inden-1-yl]piperazine;dihydrochloride

C22H24Cl2F6N2O — CID 87625670

IUPAC1-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2,3-dihydro-1H-inden-1-yl]piperazine;dihydrochloride
SMILESCl.Cl.FC(F)(F)c1cc(COC2Cc3ccccc3C2N2CCNCC2)cc(C(F)(F)F)c1
InChIInChI=1S/C22H22F6N2O.2ClH/c23-21(24,25)16-9-14(10-17(12-16)22(26,27)28)13-31-19-11-15-3-1-2-4-18(15)20(19)30-7-5-29-6-8-30;;/h1-4,9-10,12,19-20,29H,5-8,11,13H2;2*1H
InChIKeyYKFSGJACESZSKC-UHFFFAOYSA-N
MW517.34 g/mol
LogP5.66
Rot. Bonds4

About 1-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2,3-dihydro-1H-inden-1-yl]piperazine;dihydrochloride

1-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2,3-dihydro-1H-inden-1-yl]piperazine;dihydrochloride (PubChem CID 87625670) has the molecular formula C22H24Cl2F6N2O and a molecular weight of 517.34 g/mol. Its IUPAC name is 1-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2,3-dihydro-1H-inden-1-yl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2,3-dihydro-1H-inden-1-yl]piperazine;dihydrochloride
PubChem CID87625670
Molecular FormulaC22H24Cl2F6N2O
Molecular Weight517.34 g/mol
Exact Mass516.12
IUPAC Name1-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2,3-dihydro-1H-inden-1-yl]piperazine;dihydrochloride
SMILESCl.Cl.FC(F)(F)c1cc(COC2Cc3ccccc3C2N2CCNCC2)cc(C(F)(F)F)c1
InChIInChI=1S/C22H22F6N2O.2ClH/c23-21(24,25)16-9-14(10-17(12-16)22(26,27)28)13-31-19-11-15-3-1-2-4-18(15)20(19)30-7-5-29-6-8-30;;/h1-4,9-10,12,19-20,29H,5-8,11,13H2;2*1H
InChIKeyYKFSGJACESZSKC-UHFFFAOYSA-N
XLogP5.66
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.34
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(1R,2R)-2-[(3,5-dibromophenyl)methoxy]-2,3-dihydro-1H-inden-1-yl]piperazine;dihydrochloride
CID 68920361
1-[2-[(3,5-dimethylphenyl)methoxy]-2,3-dihydro-1H-inden-1-yl]piperazine;dihydrochloride
CID 68927068
1-[3-[[3-fluoro-5-(trifluoromethyl)phenyl]methoxy]-3,4-dihydro-2H-chromen-4-yl]piperazine;dihydrochloride
CID 87626049
1-[(5S,6S)-6-[(3,5-dibromophenyl)methoxy]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]piperazine;dihydrochloride
CID 68924734
1-[(3R,4S)-3-[(3,5-dibromophenyl)methoxy]-3,4-dihydro-2H-chromen-4-yl]piperazine;dihydrochloride
CID 68922966
(2R,3R)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidine;hydrochloride
CID 11568371
(2S,3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidine;hydrochloride
CID 11957600
1-[3-[(3,5-dichlorophenyl)methoxy]-3,4-dihydro-2H-chromen-4-yl]piperazine;dihydrochloride
CID 68921068
[(3R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-phenylpiperidin-1-yl]-piperidin-4-ylmethanone;hydrochloride
CID 87678551
(3R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-(2-methylphenyl)piperidine
CID 11596867
tert-butyl 4-[(1R,2R)-2-[(3,5-dibromophenyl)methoxy]-2,3-dihydro-1H-inden-1-yl]piperazine-1-carboxylate
CID 68926970
1-[4-[(3,5-dibromophenyl)methoxy]-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]piperazine;dihydrochloride
CID 68920566

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2,3-dihydro-1H-inden-1-yl]piperazine;dihydrochloride?
The IUPAC name of 1-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2,3-dihydro-1H-inden-1-yl]piperazine;dihydrochloride (CID 87625670) is 1-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2,3-dihydro-1H-inden-1-yl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2,3-dihydro-1H-inden-1-yl]piperazine;dihydrochloride?
The canonical SMILES for 1-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2,3-dihydro-1H-inden-1-yl]piperazine;dihydrochloride is Cl.Cl.FC(F)(F)c1cc(COC2Cc3ccccc3C2N2CCNCC2)cc(C(F)(F)F)c1.
What is the InChIKey of 1-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2,3-dihydro-1H-inden-1-yl]piperazine;dihydrochloride?
The InChIKey is YKFSGJACESZSKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F6N2O.2ClH/c23-21(24,25)16-9-14(10-17(12-16)22(26,27)28)13-31-19-11-15-3-1-2-4-18(15)20(19)30-7-5-29-6-8-30;;/h1-4,9-10,12,19-20,29H,5-8,11,13H2;2*1H.
What are the key properties of 1-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2,3-dihydro-1H-inden-1-yl]piperazine;dihydrochloride?
1-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2,3-dihydro-1H-inden-1-yl]piperazine;dihydrochloride has a molecular weight of 517.34 g/mol, XLogP of 5.66, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2,3-dihydro-1H-inden-1-yl]piperazine;dihydrochloride is sourced from PubChem (CID 87625670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).