1-[(R)-1,3-benzodioxol-5-yl-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride

C19H21Cl2F3N2O3 — CID 171297109

IUPAC1-[(R)-1,3-benzodioxol-5-yl-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride
SMILESCl.Cl.FC(F)(F)Oc1ccc([C@H](c2ccc3c(c2)OCO3)N2CCNCC2)cc1
InChIInChI=1S/C19H19F3N2O3.2ClH/c20-19(21,22)27-15-4-1-13(2-5-15)18(24-9-7-23-8-10-24)14-3-6-16-17(11-14)26-12-25-16;;/h1-6,11,18,23H,7-10,12H2;2*1H/t18-;;/m1../s1
InChIKeyFVCXOQLZXNUCMQ-JPKZNVRTSA-N
MW453.29 g/mol
LogP4.15
Rot. Bonds4

About 1-[(R)-1,3-benzodioxol-5-yl-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride

1-[(R)-1,3-benzodioxol-5-yl-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride (PubChem CID 171297109) has the molecular formula C19H21Cl2F3N2O3 and a molecular weight of 453.29 g/mol. Its IUPAC name is 1-[(R)-1,3-benzodioxol-5-yl-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(R)-1,3-benzodioxol-5-yl-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride
PubChem CID171297109
Molecular FormulaC19H21Cl2F3N2O3
Molecular Weight453.29 g/mol
Exact Mass452.09
IUPAC Name1-[(R)-1,3-benzodioxol-5-yl-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride
SMILESCl.Cl.FC(F)(F)Oc1ccc([C@H](c2ccc3c(c2)OCO3)N2CCNCC2)cc1
InChIInChI=1S/C19H19F3N2O3.2ClH/c20-19(21,22)27-15-4-1-13(2-5-15)18(24-9-7-23-8-10-24)14-3-6-16-17(11-14)26-12-25-16;;/h1-6,11,18,23H,7-10,12H2;2*1H/t18-;;/m1../s1
InChIKeyFVCXOQLZXNUCMQ-JPKZNVRTSA-N
XLogP4.15
TPSA42.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.29
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[(R)-1,3-benzodioxol-5-yl-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(R)-2,3-dihydro-1,4-benzodioxin-6-yl-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride
CID 171291474
1-[bis[4-(trifluoromethoxy)phenyl]methyl]piperazine
CID 18348182
1-[(R)-(6-chloro-1,3-benzodioxol-5-yl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine
CID 171296071
1-[(R)-(4-fluorophenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride
CID 171285875
1-[1,3-benzodioxol-5-yl-(4-ethoxyphenyl)methyl]piperazine
CID 3927305
1-[(S)-[4-(trifluoromethoxy)phenyl]-[4-(trifluoromethyl)phenyl]methyl]piperazine;dihydrochloride
CID 171285826
1-[1,3-benzodioxol-5-yl-[3-(trifluoromethyl)phenyl]methyl]piperazine
CID 4022492
1-[(R)-(3-iodophenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride
CID 171293335
1-[(R)-(3,4-dibromophenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine
CID 171296275
1-[(R)-(4-tert-butylphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride
CID 171275299
1-[(S)-[3-chloro-4-(trifluoromethyl)phenyl]-[4-(trifluoromethoxy)phenyl]methyl]piperazine
CID 171283521
4-[(R)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol
CID 171272564

Frequently Asked Questions

What is the IUPAC name of 1-[(R)-1,3-benzodioxol-5-yl-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(R)-1,3-benzodioxol-5-yl-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride (CID 171297109) is 1-[(R)-1,3-benzodioxol-5-yl-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(R)-1,3-benzodioxol-5-yl-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(R)-1,3-benzodioxol-5-yl-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride is Cl.Cl.FC(F)(F)Oc1ccc([C@H](c2ccc3c(c2)OCO3)N2CCNCC2)cc1.
What is the InChIKey of 1-[(R)-1,3-benzodioxol-5-yl-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride?
The InChIKey is FVCXOQLZXNUCMQ-JPKZNVRTSA-N. The full InChI is InChI=1S/C19H19F3N2O3.2ClH/c20-19(21,22)27-15-4-1-13(2-5-15)18(24-9-7-23-8-10-24)14-3-6-16-17(11-14)26-12-25-16;;/h1-6,11,18,23H,7-10,12H2;2*1H/t18-;;/m1../s1.
What are the key properties of 1-[(R)-1,3-benzodioxol-5-yl-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride?
1-[(R)-1,3-benzodioxol-5-yl-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride has a molecular weight of 453.29 g/mol, XLogP of 4.15, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(R)-1,3-benzodioxol-5-yl-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride is sourced from PubChem (CID 171297109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).