1-[3-[[3-fluoro-5-(trifluoromethyl)phenyl]methoxy]-3,4-dihydro-2H-chromen-4-yl]piperazine;dihydrochloride

C21H24Cl2F4N2O2 — CID 87626049

IUPAC1-[3-[[3-fluoro-5-(trifluoromethyl)phenyl]methoxy]-3,4-dihydro-2H-chromen-4-yl]piperazine;dihydrochloride
SMILESCl.Cl.Fc1cc(COC2COc3ccccc3C2N2CCNCC2)cc(C(F)(F)F)c1
InChIInChI=1S/C21H22F4N2O2.2ClH/c22-16-10-14(9-15(11-16)21(23,24)25)12-28-19-13-29-18-4-2-1-3-17(18)20(19)27-7-5-26-6-8-27;;/h1-4,9-11,19-20,26H,5-8,12-13H2;2*1H
InChIKeyBNVGKUXNOFQJJJ-UHFFFAOYSA-N
MW483.33 g/mol
LogP4.61
Rot. Bonds4

About 1-[3-[[3-fluoro-5-(trifluoromethyl)phenyl]methoxy]-3,4-dihydro-2H-chromen-4-yl]piperazine;dihydrochloride

1-[3-[[3-fluoro-5-(trifluoromethyl)phenyl]methoxy]-3,4-dihydro-2H-chromen-4-yl]piperazine;dihydrochloride (PubChem CID 87626049) has the molecular formula C21H24Cl2F4N2O2 and a molecular weight of 483.33 g/mol. Its IUPAC name is 1-[3-[[3-fluoro-5-(trifluoromethyl)phenyl]methoxy]-3,4-dihydro-2H-chromen-4-yl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[3-[[3-fluoro-5-(trifluoromethyl)phenyl]methoxy]-3,4-dihydro-2H-chromen-4-yl]piperazine;dihydrochloride
PubChem CID87626049
Molecular FormulaC21H24Cl2F4N2O2
Molecular Weight483.33 g/mol
Exact Mass482.12
IUPAC Name1-[3-[[3-fluoro-5-(trifluoromethyl)phenyl]methoxy]-3,4-dihydro-2H-chromen-4-yl]piperazine;dihydrochloride
SMILESCl.Cl.Fc1cc(COC2COc3ccccc3C2N2CCNCC2)cc(C(F)(F)F)c1
InChIInChI=1S/C21H22F4N2O2.2ClH/c22-16-10-14(9-15(11-16)21(23,24)25)12-28-19-13-29-18-4-2-1-3-17(18)20(19)27-7-5-26-6-8-27;;/h1-4,9-11,19-20,26H,5-8,12-13H2;2*1H
InChIKeyBNVGKUXNOFQJJJ-UHFFFAOYSA-N
XLogP4.61
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.33
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[[3-fluoro-5-(trifluoromethyl)phenyl]methoxy]-3,4-dihydro-2H-chromen-4-yl]piperazine;dihydrochloride?
The IUPAC name of 1-[3-[[3-fluoro-5-(trifluoromethyl)phenyl]methoxy]-3,4-dihydro-2H-chromen-4-yl]piperazine;dihydrochloride (CID 87626049) is 1-[3-[[3-fluoro-5-(trifluoromethyl)phenyl]methoxy]-3,4-dihydro-2H-chromen-4-yl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[3-[[3-fluoro-5-(trifluoromethyl)phenyl]methoxy]-3,4-dihydro-2H-chromen-4-yl]piperazine;dihydrochloride?
The canonical SMILES for 1-[3-[[3-fluoro-5-(trifluoromethyl)phenyl]methoxy]-3,4-dihydro-2H-chromen-4-yl]piperazine;dihydrochloride is Cl.Cl.Fc1cc(COC2COc3ccccc3C2N2CCNCC2)cc(C(F)(F)F)c1.
What is the InChIKey of 1-[3-[[3-fluoro-5-(trifluoromethyl)phenyl]methoxy]-3,4-dihydro-2H-chromen-4-yl]piperazine;dihydrochloride?
The InChIKey is BNVGKUXNOFQJJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F4N2O2.2ClH/c22-16-10-14(9-15(11-16)21(23,24)25)12-28-19-13-29-18-4-2-1-3-17(18)20(19)27-7-5-26-6-8-27;;/h1-4,9-11,19-20,26H,5-8,12-13H2;2*1H.
What are the key properties of 1-[3-[[3-fluoro-5-(trifluoromethyl)phenyl]methoxy]-3,4-dihydro-2H-chromen-4-yl]piperazine;dihydrochloride?
1-[3-[[3-fluoro-5-(trifluoromethyl)phenyl]methoxy]-3,4-dihydro-2H-chromen-4-yl]piperazine;dihydrochloride has a molecular weight of 483.33 g/mol, XLogP of 4.61, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[3-fluoro-5-(trifluoromethyl)phenyl]methoxy]-3,4-dihydro-2H-chromen-4-yl]piperazine;dihydrochloride is sourced from PubChem (CID 87626049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).