1-[(1S,2R)-2-[(3,5-difluorophenyl)methoxy]-2,3-dihydro-1H-inden-1-yl]piperazine

C20H22F2N2O — CID 11955103

IUPAC1-[(1S,2R)-2-[(3,5-difluorophenyl)methoxy]-2,3-dihydro-1H-inden-1-yl]piperazine
SMILESFc1cc(F)cc(CO[C@@H]2Cc3ccccc3[C@@H]2N2CCNCC2)c1
InChIInChI=1S/C20H22F2N2O/c21-16-9-14(10-17(22)12-16)13-25-19-11-15-3-1-2-4-18(15)20(19)24-7-5-23-6-8-24/h1-4,9-10,12,19-20,23H,5-8,11,13H2/t19-,20+/m1/s1
InChIKeyKISPQNPCNXAKJD-UXHICEINSA-N
MW344.41 g/mol
LogP3.05
Rot. Bonds4

About 1-[(1S,2R)-2-[(3,5-difluorophenyl)methoxy]-2,3-dihydro-1H-inden-1-yl]piperazine

1-[(1S,2R)-2-[(3,5-difluorophenyl)methoxy]-2,3-dihydro-1H-inden-1-yl]piperazine (PubChem CID 11955103) has the molecular formula C20H22F2N2O and a molecular weight of 344.41 g/mol. Its IUPAC name is 1-[(1S,2R)-2-[(3,5-difluorophenyl)methoxy]-2,3-dihydro-1H-inden-1-yl]piperazine.

Molecular Properties

Compound Name1-[(1S,2R)-2-[(3,5-difluorophenyl)methoxy]-2,3-dihydro-1H-inden-1-yl]piperazine
PubChem CID11955103
Molecular FormulaC20H22F2N2O
Molecular Weight344.41 g/mol
Exact Mass344.17
IUPAC Name1-[(1S,2R)-2-[(3,5-difluorophenyl)methoxy]-2,3-dihydro-1H-inden-1-yl]piperazine
SMILESFc1cc(F)cc(CO[C@@H]2Cc3ccccc3[C@@H]2N2CCNCC2)c1
InChIInChI=1S/C20H22F2N2O/c21-16-9-14(10-17(22)12-16)13-25-19-11-15-3-1-2-4-18(15)20(19)24-7-5-23-6-8-24/h1-4,9-10,12,19-20,23H,5-8,11,13H2/t19-,20+/m1/s1
InChIKeyKISPQNPCNXAKJD-UXHICEINSA-N
XLogP3.05
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2R)-2-[(3,5-difluorophenyl)methoxy]-2,3-dihydro-1H-inden-1-yl]piperazine?
The IUPAC name of 1-[(1S,2R)-2-[(3,5-difluorophenyl)methoxy]-2,3-dihydro-1H-inden-1-yl]piperazine (CID 11955103) is 1-[(1S,2R)-2-[(3,5-difluorophenyl)methoxy]-2,3-dihydro-1H-inden-1-yl]piperazine.
What is the SMILES notation for 1-[(1S,2R)-2-[(3,5-difluorophenyl)methoxy]-2,3-dihydro-1H-inden-1-yl]piperazine?
The canonical SMILES for 1-[(1S,2R)-2-[(3,5-difluorophenyl)methoxy]-2,3-dihydro-1H-inden-1-yl]piperazine is Fc1cc(F)cc(CO[C@@H]2Cc3ccccc3[C@@H]2N2CCNCC2)c1.
What is the InChIKey of 1-[(1S,2R)-2-[(3,5-difluorophenyl)methoxy]-2,3-dihydro-1H-inden-1-yl]piperazine?
The InChIKey is KISPQNPCNXAKJD-UXHICEINSA-N. The full InChI is InChI=1S/C20H22F2N2O/c21-16-9-14(10-17(22)12-16)13-25-19-11-15-3-1-2-4-18(15)20(19)24-7-5-23-6-8-24/h1-4,9-10,12,19-20,23H,5-8,11,13H2/t19-,20+/m1/s1.
What are the key properties of 1-[(1S,2R)-2-[(3,5-difluorophenyl)methoxy]-2,3-dihydro-1H-inden-1-yl]piperazine?
1-[(1S,2R)-2-[(3,5-difluorophenyl)methoxy]-2,3-dihydro-1H-inden-1-yl]piperazine has a molecular weight of 344.41 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2R)-2-[(3,5-difluorophenyl)methoxy]-2,3-dihydro-1H-inden-1-yl]piperazine is sourced from PubChem (CID 11955103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).