1-[(1R)-1-(6-chloro-1,3-benzodioxol-5-yl)-3,3-difluoropropyl]piperazine

C14H17ClF2N2O2 — CID 171177911

IUPAC1-[(1R)-1-(6-chloro-1,3-benzodioxol-5-yl)-3,3-difluoropropyl]piperazine
SMILESFC(F)C[C@H](c1cc2c(cc1Cl)OCO2)N1CCNCC1
InChIInChI=1S/C14H17ClF2N2O2/c15-10-6-13-12(20-8-21-13)5-9(10)11(7-14(16)17)19-3-1-18-2-4-19/h5-6,11,14,18H,1-4,7-8H2/t11-/m1/s1
InChIKeyXCRNROZHMKLSSY-LLVKDONJSA-N
MW318.75 g/mol
LogP2.67
Rot. Bonds4

About 1-[(1R)-1-(6-chloro-1,3-benzodioxol-5-yl)-3,3-difluoropropyl]piperazine

1-[(1R)-1-(6-chloro-1,3-benzodioxol-5-yl)-3,3-difluoropropyl]piperazine (PubChem CID 171177911) has the molecular formula C14H17ClF2N2O2 and a molecular weight of 318.75 g/mol. Its IUPAC name is 1-[(1R)-1-(6-chloro-1,3-benzodioxol-5-yl)-3,3-difluoropropyl]piperazine.

Molecular Properties

Compound Name1-[(1R)-1-(6-chloro-1,3-benzodioxol-5-yl)-3,3-difluoropropyl]piperazine
PubChem CID171177911
Molecular FormulaC14H17ClF2N2O2
Molecular Weight318.75 g/mol
Exact Mass318.09
IUPAC Name1-[(1R)-1-(6-chloro-1,3-benzodioxol-5-yl)-3,3-difluoropropyl]piperazine
SMILESFC(F)C[C@H](c1cc2c(cc1Cl)OCO2)N1CCNCC1
InChIInChI=1S/C14H17ClF2N2O2/c15-10-6-13-12(20-8-21-13)5-9(10)11(7-14(16)17)19-3-1-18-2-4-19/h5-6,11,14,18H,1-4,7-8H2/t11-/m1/s1
InChIKeyXCRNROZHMKLSSY-LLVKDONJSA-N
XLogP2.67
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.75
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(1R)-1-(6-chloro-1,3-benzodioxol-5-yl)-4,4,4-trifluorobutyl]piperazine;hydrochloride
CID 171172810
1-[(1S)-1-(6-chloro-1,3-benzodioxol-5-yl)-3,3,3-trifluoropropyl]piperazine;dihydrochloride
CID 171303148
1-[(1R)-1-(6-chloro-1,3-benzodioxol-5-yl)-3,3,3-trifluoropropyl]piperazine;hydrochloride
CID 171172820
(3R)-3-(6-chloro-1,3-benzodioxol-5-yl)-3-piperazin-1-ylpropanenitrile
CID 171307150
1-[(1S)-1-(6-chloro-1,3-benzodioxol-5-yl)pentyl]piperazine
CID 171309691
1-[(1S)-1-(6-chloro-1,3-benzodioxol-5-yl)hexyl]piperazine
CID 171309693
1-[(1R)-1-(2-chloro-5-fluorophenyl)-3,3-difluoropropyl]piperazine;hydrochloride
CID 171176451
1-[(1S)-1-(6-chloro-1,3-benzodioxol-5-yl)pent-4-enyl]piperazine;dihydrochloride
CID 171283462
1-[(R)-(6-chloro-1,3-benzodioxol-5-yl)-cyclobutylmethyl]piperazine;dihydrochloride
CID 171296062
1-[(1R)-1-[2-chloro-5-(trifluoromethyl)phenyl]-3,3-difluoropropyl]piperazine;hydrochloride
CID 171177157
1-[(1R)-1-(5-chloro-2-fluorophenyl)-3,3-difluoropropyl]piperazine;hydrochloride
CID 171175594
1-[(1R)-1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-3,3-difluoropropyl]piperazine
CID 171177046

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-(6-chloro-1,3-benzodioxol-5-yl)-3,3-difluoropropyl]piperazine?
The IUPAC name of 1-[(1R)-1-(6-chloro-1,3-benzodioxol-5-yl)-3,3-difluoropropyl]piperazine (CID 171177911) is 1-[(1R)-1-(6-chloro-1,3-benzodioxol-5-yl)-3,3-difluoropropyl]piperazine.
What is the SMILES notation for 1-[(1R)-1-(6-chloro-1,3-benzodioxol-5-yl)-3,3-difluoropropyl]piperazine?
The canonical SMILES for 1-[(1R)-1-(6-chloro-1,3-benzodioxol-5-yl)-3,3-difluoropropyl]piperazine is FC(F)C[C@H](c1cc2c(cc1Cl)OCO2)N1CCNCC1.
What is the InChIKey of 1-[(1R)-1-(6-chloro-1,3-benzodioxol-5-yl)-3,3-difluoropropyl]piperazine?
The InChIKey is XCRNROZHMKLSSY-LLVKDONJSA-N. The full InChI is InChI=1S/C14H17ClF2N2O2/c15-10-6-13-12(20-8-21-13)5-9(10)11(7-14(16)17)19-3-1-18-2-4-19/h5-6,11,14,18H,1-4,7-8H2/t11-/m1/s1.
What are the key properties of 1-[(1R)-1-(6-chloro-1,3-benzodioxol-5-yl)-3,3-difluoropropyl]piperazine?
1-[(1R)-1-(6-chloro-1,3-benzodioxol-5-yl)-3,3-difluoropropyl]piperazine has a molecular weight of 318.75 g/mol, XLogP of 2.67, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-(6-chloro-1,3-benzodioxol-5-yl)-3,3-difluoropropyl]piperazine is sourced from PubChem (CID 171177911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).