1-[(1S)-2,2-difluoro-1-(2-methoxy-5-propan-2-ylphenyl)ethyl]piperazine;dihydrochloride

C16H26Cl2F2N2O — CID 171296858

IUPAC1-[(1S)-2,2-difluoro-1-(2-methoxy-5-propan-2-ylphenyl)ethyl]piperazine;dihydrochloride
SMILESCOc1ccc(C(C)C)cc1[C@@H](C(F)F)N1CCNCC1.Cl.Cl
InChIInChI=1S/C16H24F2N2O.2ClH/c1-11(2)12-4-5-14(21-3)13(10-12)15(16(17)18)20-8-6-19-7-9-20;;/h4-5,10-11,15-16,19H,6-9H2,1-3H3;2*1H/t15-;;/m0../s1
InChIKeyDIENGFBBYORZCI-CKUXDGONSA-N
MW371.30 g/mol
LogP3.87
Rot. Bonds5

About 1-[(1S)-2,2-difluoro-1-(2-methoxy-5-propan-2-ylphenyl)ethyl]piperazine;dihydrochloride

1-[(1S)-2,2-difluoro-1-(2-methoxy-5-propan-2-ylphenyl)ethyl]piperazine;dihydrochloride (PubChem CID 171296858) has the molecular formula C16H26Cl2F2N2O and a molecular weight of 371.30 g/mol. Its IUPAC name is 1-[(1S)-2,2-difluoro-1-(2-methoxy-5-propan-2-ylphenyl)ethyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(1S)-2,2-difluoro-1-(2-methoxy-5-propan-2-ylphenyl)ethyl]piperazine;dihydrochloride
PubChem CID171296858
Molecular FormulaC16H26Cl2F2N2O
Molecular Weight371.30 g/mol
Exact Mass370.14
IUPAC Name1-[(1S)-2,2-difluoro-1-(2-methoxy-5-propan-2-ylphenyl)ethyl]piperazine;dihydrochloride
SMILESCOc1ccc(C(C)C)cc1[C@@H](C(F)F)N1CCNCC1.Cl.Cl
InChIInChI=1S/C16H24F2N2O.2ClH/c1-11(2)12-4-5-14(21-3)13(10-12)15(16(17)18)20-8-6-19-7-9-20;;/h4-5,10-11,15-16,19H,6-9H2,1-3H3;2*1H/t15-;;/m0../s1
InChIKeyDIENGFBBYORZCI-CKUXDGONSA-N
XLogP3.87
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.30
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(1R)-1-(2-methoxy-5-propan-2-ylphenyl)-2-methylbutyl]piperazine;dihydrochloride
CID 171304943
1-[(1R)-1-(2-methoxy-5-propan-2-ylphenyl)ethyl]piperazine;dihydrochloride
CID 171296852
1-[(1S)-2,2-difluoro-1-(2,4,5-trimethoxyphenyl)ethyl]piperazine;dihydrochloride
CID 171286184
1-[(R)-cyclobutyl-(2-methoxy-5-propan-2-ylphenyl)methyl]piperazine;dihydrochloride
CID 171296863
1-[(1S)-1-(3-bromo-4-methoxyphenyl)-2,2-difluoroethyl]piperazine;dihydrochloride
CID 171290688
1-[(1R)-1-(2-methoxy-5-propan-2-ylphenyl)propyl]piperazine
CID 95480430
1-[(1R)-1-(2-methoxy-5-propan-2-ylphenyl)-4-methylpentyl]piperazine;dihydrochloride
CID 171311326
1-[(1R)-2,2-difluoro-1-(2-fluoro-4,5-dimethoxyphenyl)ethyl]piperazine;dihydrochloride
CID 171282753
1-[(1S)-1-(2-methoxy-5-propan-2-ylphenyl)but-3-enyl]piperazine;dihydrochloride
CID 171284240
1-[(R)-(2-methoxy-5-propan-2-ylphenyl)-thiophen-2-ylmethyl]piperazine;dihydrochloride
CID 171284248
1-[(1R)-1-(2-methoxy-5-propan-2-ylphenyl)hexyl]piperazine;dihydrochloride
CID 171308476
1-[(1S)-2,2-difluoro-1-(4-fluoro-3-methoxyphenyl)ethyl]piperazine
CID 171290660

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-2,2-difluoro-1-(2-methoxy-5-propan-2-ylphenyl)ethyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(1S)-2,2-difluoro-1-(2-methoxy-5-propan-2-ylphenyl)ethyl]piperazine;dihydrochloride (CID 171296858) is 1-[(1S)-2,2-difluoro-1-(2-methoxy-5-propan-2-ylphenyl)ethyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(1S)-2,2-difluoro-1-(2-methoxy-5-propan-2-ylphenyl)ethyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(1S)-2,2-difluoro-1-(2-methoxy-5-propan-2-ylphenyl)ethyl]piperazine;dihydrochloride is COc1ccc(C(C)C)cc1[C@@H](C(F)F)N1CCNCC1.Cl.Cl.
What is the InChIKey of 1-[(1S)-2,2-difluoro-1-(2-methoxy-5-propan-2-ylphenyl)ethyl]piperazine;dihydrochloride?
The InChIKey is DIENGFBBYORZCI-CKUXDGONSA-N. The full InChI is InChI=1S/C16H24F2N2O.2ClH/c1-11(2)12-4-5-14(21-3)13(10-12)15(16(17)18)20-8-6-19-7-9-20;;/h4-5,10-11,15-16,19H,6-9H2,1-3H3;2*1H/t15-;;/m0../s1.
What are the key properties of 1-[(1S)-2,2-difluoro-1-(2-methoxy-5-propan-2-ylphenyl)ethyl]piperazine;dihydrochloride?
1-[(1S)-2,2-difluoro-1-(2-methoxy-5-propan-2-ylphenyl)ethyl]piperazine;dihydrochloride has a molecular weight of 371.30 g/mol, XLogP of 3.87, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-2,2-difluoro-1-(2-methoxy-5-propan-2-ylphenyl)ethyl]piperazine;dihydrochloride is sourced from PubChem (CID 171296858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).