1-[(1R)-1-(1,3-benzodioxol-4-yl)-4,4,4-trifluorobutyl]piperazine;hydrochloride

C15H20ClF3N2O2 — CID 171170112

IUPAC1-[(1R)-1-(1,3-benzodioxol-4-yl)-4,4,4-trifluorobutyl]piperazine;hydrochloride
SMILESCl.FC(F)(F)CC[C@H](c1cccc2c1OCO2)N1CCNCC1
InChIInChI=1S/C15H19F3N2O2.ClH/c16-15(17,18)5-4-12(20-8-6-19-7-9-20)11-2-1-3-13-14(11)22-10-21-13;/h1-3,12,19H,4-10H2;1H/t12-;/m1./s1
InChIKeyCUBADPVPKKZHFP-UTONKHPSSA-N
MW352.78 g/mol
LogP3.13
Rot. Bonds4

About 1-[(1R)-1-(1,3-benzodioxol-4-yl)-4,4,4-trifluorobutyl]piperazine;hydrochloride

1-[(1R)-1-(1,3-benzodioxol-4-yl)-4,4,4-trifluorobutyl]piperazine;hydrochloride (PubChem CID 171170112) has the molecular formula C15H20ClF3N2O2 and a molecular weight of 352.78 g/mol. Its IUPAC name is 1-[(1R)-1-(1,3-benzodioxol-4-yl)-4,4,4-trifluorobutyl]piperazine;hydrochloride.

Molecular Properties

Compound Name1-[(1R)-1-(1,3-benzodioxol-4-yl)-4,4,4-trifluorobutyl]piperazine;hydrochloride
PubChem CID171170112
Molecular FormulaC15H20ClF3N2O2
Molecular Weight352.78 g/mol
Exact Mass352.12
IUPAC Name1-[(1R)-1-(1,3-benzodioxol-4-yl)-4,4,4-trifluorobutyl]piperazine;hydrochloride
SMILESCl.FC(F)(F)CC[C@H](c1cccc2c1OCO2)N1CCNCC1
InChIInChI=1S/C15H19F3N2O2.ClH/c16-15(17,18)5-4-12(20-8-6-19-7-9-20)11-2-1-3-13-14(11)22-10-21-13;/h1-3,12,19H,4-10H2;1H/t12-;/m1./s1
InChIKeyCUBADPVPKKZHFP-UTONKHPSSA-N
XLogP3.13
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.78
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(1S)-1-(1,3-benzodioxol-4-yl)-4,4,4-trifluorobutyl]piperazine;hydrochloride
CID 171164746
1-[(1S)-1-(1,3-benzodioxol-4-yl)-2-fluoroethyl]piperazine;dihydrochloride
CID 171294832
1-[(1R)-1-(1,3-benzodioxol-4-yl)butyl]piperazine;dihydrochloride
CID 171294850
1-[(1S)-1-(1,3-benzodioxol-4-yl)propyl]piperazine;dihydrochloride
CID 171282206
1-[(1R)-1-(1,3-benzodioxol-4-yl)-2,2,2-trifluoroethyl]piperazine;dihydrochloride
CID 171282209
(3S)-3-(1,3-benzodioxol-4-yl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171176183
1-[(1R)-1-(1,3-benzodioxol-4-yl)-3-methylbut-3-enyl]piperazine;dihydrochloride
CID 171294860
1-[(1R)-1-(1,3-benzodioxol-4-yl)-2,2-dimethylpropyl]piperazine;dihydrochloride
CID 171294856
(1R)-1-(1,3-benzodioxol-4-yl)-4,4,4-trifluorobutan-1-amine;hydrochloride
CID 171205188
1-[(1R)-1-(6-chloro-1,3-benzodioxol-5-yl)-4,4,4-trifluorobutyl]piperazine;hydrochloride
CID 171172810
1-[(1R)-1-(2,3-dichlorophenyl)-4,4,4-trifluorobutyl]piperazine;dihydrochloride
CID 171303637
1-[(1S)-1-(2-bromophenyl)-4,4,4-trifluorobutyl]piperazine;hydrochloride
CID 171162714

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-(1,3-benzodioxol-4-yl)-4,4,4-trifluorobutyl]piperazine;hydrochloride?
The IUPAC name of 1-[(1R)-1-(1,3-benzodioxol-4-yl)-4,4,4-trifluorobutyl]piperazine;hydrochloride (CID 171170112) is 1-[(1R)-1-(1,3-benzodioxol-4-yl)-4,4,4-trifluorobutyl]piperazine;hydrochloride.
What is the SMILES notation for 1-[(1R)-1-(1,3-benzodioxol-4-yl)-4,4,4-trifluorobutyl]piperazine;hydrochloride?
The canonical SMILES for 1-[(1R)-1-(1,3-benzodioxol-4-yl)-4,4,4-trifluorobutyl]piperazine;hydrochloride is Cl.FC(F)(F)CC[C@H](c1cccc2c1OCO2)N1CCNCC1.
What is the InChIKey of 1-[(1R)-1-(1,3-benzodioxol-4-yl)-4,4,4-trifluorobutyl]piperazine;hydrochloride?
The InChIKey is CUBADPVPKKZHFP-UTONKHPSSA-N. The full InChI is InChI=1S/C15H19F3N2O2.ClH/c16-15(17,18)5-4-12(20-8-6-19-7-9-20)11-2-1-3-13-14(11)22-10-21-13;/h1-3,12,19H,4-10H2;1H/t12-;/m1./s1.
What are the key properties of 1-[(1R)-1-(1,3-benzodioxol-4-yl)-4,4,4-trifluorobutyl]piperazine;hydrochloride?
1-[(1R)-1-(1,3-benzodioxol-4-yl)-4,4,4-trifluorobutyl]piperazine;hydrochloride has a molecular weight of 352.78 g/mol, XLogP of 3.13, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-(1,3-benzodioxol-4-yl)-4,4,4-trifluorobutyl]piperazine;hydrochloride is sourced from PubChem (CID 171170112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).