1-[(1R)-2,2-difluoro-1-(1-methylpyrrol-2-yl)ethyl]piperazine;dihydrochloride

C11H19Cl2F2N3 — CID 171281880

IUPAC1-[(1R)-2,2-difluoro-1-(1-methylpyrrol-2-yl)ethyl]piperazine;dihydrochloride
SMILESCl.Cl.Cn1cccc1[C@H](C(F)F)N1CCNCC1
InChIInChI=1S/C11H17F2N3.2ClH/c1-15-6-2-3-9(15)10(11(12)13)16-7-4-14-5-8-16;;/h2-3,6,10-11,14H,4-5,7-8H2,1H3;2*1H/t10-;;/m1../s1
InChIKeySBUBSSKVGNNMTE-YQFADDPSSA-N
MW302.20 g/mol
LogP2.08
Rot. Bonds3

About 1-[(1R)-2,2-difluoro-1-(1-methylpyrrol-2-yl)ethyl]piperazine;dihydrochloride

1-[(1R)-2,2-difluoro-1-(1-methylpyrrol-2-yl)ethyl]piperazine;dihydrochloride (PubChem CID 171281880) has the molecular formula C11H19Cl2F2N3 and a molecular weight of 302.20 g/mol. Its IUPAC name is 1-[(1R)-2,2-difluoro-1-(1-methylpyrrol-2-yl)ethyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(1R)-2,2-difluoro-1-(1-methylpyrrol-2-yl)ethyl]piperazine;dihydrochloride
PubChem CID171281880
Molecular FormulaC11H19Cl2F2N3
Molecular Weight302.20 g/mol
Exact Mass301.09
IUPAC Name1-[(1R)-2,2-difluoro-1-(1-methylpyrrol-2-yl)ethyl]piperazine;dihydrochloride
SMILESCl.Cl.Cn1cccc1[C@H](C(F)F)N1CCNCC1
InChIInChI=1S/C11H17F2N3.2ClH/c1-15-6-2-3-9(15)10(11(12)13)16-7-4-14-5-8-16;;/h2-3,6,10-11,14H,4-5,7-8H2,1H3;2*1H/t10-;;/m1../s1
InChIKeySBUBSSKVGNNMTE-YQFADDPSSA-N
XLogP2.08
TPSA20.20 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.20
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-2,2-difluoro-1-(1-methylpyrrol-2-yl)ethyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(1R)-2,2-difluoro-1-(1-methylpyrrol-2-yl)ethyl]piperazine;dihydrochloride (CID 171281880) is 1-[(1R)-2,2-difluoro-1-(1-methylpyrrol-2-yl)ethyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(1R)-2,2-difluoro-1-(1-methylpyrrol-2-yl)ethyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(1R)-2,2-difluoro-1-(1-methylpyrrol-2-yl)ethyl]piperazine;dihydrochloride is Cl.Cl.Cn1cccc1[C@H](C(F)F)N1CCNCC1.
What is the InChIKey of 1-[(1R)-2,2-difluoro-1-(1-methylpyrrol-2-yl)ethyl]piperazine;dihydrochloride?
The InChIKey is SBUBSSKVGNNMTE-YQFADDPSSA-N. The full InChI is InChI=1S/C11H17F2N3.2ClH/c1-15-6-2-3-9(15)10(11(12)13)16-7-4-14-5-8-16;;/h2-3,6,10-11,14H,4-5,7-8H2,1H3;2*1H/t10-;;/m1../s1.
What are the key properties of 1-[(1R)-2,2-difluoro-1-(1-methylpyrrol-2-yl)ethyl]piperazine;dihydrochloride?
1-[(1R)-2,2-difluoro-1-(1-methylpyrrol-2-yl)ethyl]piperazine;dihydrochloride has a molecular weight of 302.20 g/mol, XLogP of 2.08, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-2,2-difluoro-1-(1-methylpyrrol-2-yl)ethyl]piperazine;dihydrochloride is sourced from PubChem (CID 171281880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).