1-[(1S)-1-[4-(difluoromethoxy)phenyl]-3-methylbutyl]piperazine;dihydrochloride

C16H26Cl2F2N2O — CID 171278259

IUPAC1-[(1S)-1-[4-(difluoromethoxy)phenyl]-3-methylbutyl]piperazine;dihydrochloride
SMILESCC(C)C[C@@H](c1ccc(OC(F)F)cc1)N1CCNCC1.Cl.Cl
InChIInChI=1S/C16H24F2N2O.2ClH/c1-12(2)11-15(20-9-7-19-8-10-20)13-3-5-14(6-4-13)21-16(17)18;;/h3-6,12,15-16,19H,7-11H2,1-2H3;2*1H/t15-;;/m0../s1
InChIKeyMQQGHCJUOHPTFN-CKUXDGONSA-N
MW371.30 g/mol
LogP4.12
Rot. Bonds6

About 1-[(1S)-1-[4-(difluoromethoxy)phenyl]-3-methylbutyl]piperazine;dihydrochloride

1-[(1S)-1-[4-(difluoromethoxy)phenyl]-3-methylbutyl]piperazine;dihydrochloride (PubChem CID 171278259) has the molecular formula C16H26Cl2F2N2O and a molecular weight of 371.30 g/mol. Its IUPAC name is 1-[(1S)-1-[4-(difluoromethoxy)phenyl]-3-methylbutyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(1S)-1-[4-(difluoromethoxy)phenyl]-3-methylbutyl]piperazine;dihydrochloride
PubChem CID171278259
Molecular FormulaC16H26Cl2F2N2O
Molecular Weight371.30 g/mol
Exact Mass370.14
IUPAC Name1-[(1S)-1-[4-(difluoromethoxy)phenyl]-3-methylbutyl]piperazine;dihydrochloride
SMILESCC(C)C[C@@H](c1ccc(OC(F)F)cc1)N1CCNCC1.Cl.Cl
InChIInChI=1S/C16H24F2N2O.2ClH/c1-12(2)11-15(20-9-7-19-8-10-20)13-3-5-14(6-4-13)21-16(17)18;;/h3-6,12,15-16,19H,7-11H2,1-2H3;2*1H/t15-;;/m0../s1
InChIKeyMQQGHCJUOHPTFN-CKUXDGONSA-N
XLogP4.12
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.30
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(1S)-3,3-difluoro-1-(4-propan-2-yloxyphenyl)propyl]piperazine;hydrochloride
CID 171180814
1-[(1R)-3-methyl-1-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]butyl]piperazine;hydrochloride
CID 171171217
1-[(1R)-3-methyl-1-(4-propan-2-ylphenyl)butyl]piperazine;dihydrochloride
CID 171286892
1-[1-(4-fluorophenyl)-3-methylbutyl]piperazine
CID 82297595
1-[(1R)-3-methyl-1-[4-(trifluoromethoxy)phenyl]butyl]piperazine
CID 171170906
trimethyl-[4-[(1R)-3-methyl-1-piperazin-1-ylbutyl]phenoxy]silane
CID 171291668
1-[(1S)-1-[4-(difluoromethoxy)phenyl]pentyl]piperazine
CID 171165002
1-[(1R)-3,3-difluoro-1-(4-methoxyphenyl)propyl]piperazine;hydrochloride
CID 171175381
1-[(1R)-2-fluoro-1-(4-propan-2-yloxyphenyl)ethyl]piperazine
CID 171182676
1-[(1S)-1-(4-tert-butylphenyl)-3-methylbutyl]piperazine;dihydrochloride
CID 171275303
1-[1-(4-bromophenyl)-3-methylbutyl]piperazine
CID 82308912
1-[(1R)-3-methyl-1-(4-methylsulfanylphenyl)butyl]piperazine;dihydrochloride
CID 171294587

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-[4-(difluoromethoxy)phenyl]-3-methylbutyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(1S)-1-[4-(difluoromethoxy)phenyl]-3-methylbutyl]piperazine;dihydrochloride (CID 171278259) is 1-[(1S)-1-[4-(difluoromethoxy)phenyl]-3-methylbutyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(1S)-1-[4-(difluoromethoxy)phenyl]-3-methylbutyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(1S)-1-[4-(difluoromethoxy)phenyl]-3-methylbutyl]piperazine;dihydrochloride is CC(C)C[C@@H](c1ccc(OC(F)F)cc1)N1CCNCC1.Cl.Cl.
What is the InChIKey of 1-[(1S)-1-[4-(difluoromethoxy)phenyl]-3-methylbutyl]piperazine;dihydrochloride?
The InChIKey is MQQGHCJUOHPTFN-CKUXDGONSA-N. The full InChI is InChI=1S/C16H24F2N2O.2ClH/c1-12(2)11-15(20-9-7-19-8-10-20)13-3-5-14(6-4-13)21-16(17)18;;/h3-6,12,15-16,19H,7-11H2,1-2H3;2*1H/t15-;;/m0../s1.
What are the key properties of 1-[(1S)-1-[4-(difluoromethoxy)phenyl]-3-methylbutyl]piperazine;dihydrochloride?
1-[(1S)-1-[4-(difluoromethoxy)phenyl]-3-methylbutyl]piperazine;dihydrochloride has a molecular weight of 371.30 g/mol, XLogP of 4.12, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-[4-(difluoromethoxy)phenyl]-3-methylbutyl]piperazine;dihydrochloride is sourced from PubChem (CID 171278259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).