1-[(1R)-1-[2-methoxy-4-(trifluoromethyl)phenyl]-3-methylbutyl]piperazine;dihydrochloride

C17H27Cl2F3N2O — CID 171297006

IUPAC1-[(1R)-1-[2-methoxy-4-(trifluoromethyl)phenyl]-3-methylbutyl]piperazine;dihydrochloride
SMILESCOc1cc(C(F)(F)F)ccc1[C@@H](CC(C)C)N1CCNCC1.Cl.Cl
InChIInChI=1S/C17H25F3N2O.2ClH/c1-12(2)10-15(22-8-6-21-7-9-22)14-5-4-13(17(18,19)20)11-16(14)23-3;;/h4-5,11-12,15,21H,6-10H2,1-3H3;2*1H/t15-;;/m1../s1
InChIKeyLKFFOSMACPOVKE-QCUBGVIVSA-N
MW403.32 g/mol
LogP4.55
Rot. Bonds5

About 1-[(1R)-1-[2-methoxy-4-(trifluoromethyl)phenyl]-3-methylbutyl]piperazine;dihydrochloride

1-[(1R)-1-[2-methoxy-4-(trifluoromethyl)phenyl]-3-methylbutyl]piperazine;dihydrochloride (PubChem CID 171297006) has the molecular formula C17H27Cl2F3N2O and a molecular weight of 403.32 g/mol. Its IUPAC name is 1-[(1R)-1-[2-methoxy-4-(trifluoromethyl)phenyl]-3-methylbutyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(1R)-1-[2-methoxy-4-(trifluoromethyl)phenyl]-3-methylbutyl]piperazine;dihydrochloride
PubChem CID171297006
Molecular FormulaC17H27Cl2F3N2O
Molecular Weight403.32 g/mol
Exact Mass402.15
IUPAC Name1-[(1R)-1-[2-methoxy-4-(trifluoromethyl)phenyl]-3-methylbutyl]piperazine;dihydrochloride
SMILESCOc1cc(C(F)(F)F)ccc1[C@@H](CC(C)C)N1CCNCC1.Cl.Cl
InChIInChI=1S/C17H25F3N2O.2ClH/c1-12(2)10-15(22-8-6-21-7-9-22)14-5-4-13(17(18,19)20)11-16(14)23-3;;/h4-5,11-12,15,21H,6-10H2,1-3H3;2*1H/t15-;;/m1../s1
InChIKeyLKFFOSMACPOVKE-QCUBGVIVSA-N
XLogP4.55
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.32
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(1S)-3,3-difluoro-1-[2-methoxy-4-(trifluoromethyl)phenyl]propyl]piperazine
CID 171181578
1-[(1R)-1-[2-methoxy-4-(trifluoromethyl)phenyl]ethyl]piperazine;dihydrochloride
CID 171296986
1-[(1S)-1-[2-methoxy-4-(trifluoromethyl)phenyl]but-3-enyl]piperazine;dihydrochloride
CID 171284372
1-[(1S)-1-[2,4-bis(trifluoromethyl)phenyl]-3-methylbutyl]piperazine
CID 171166855
1-[(1R)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-3-methylbutyl]piperazine
CID 171170650
3-methoxy-4-[(1S)-3-methyl-1-piperazin-1-ylbutyl]phenol;dihydrochloride
CID 171274515
1-[(1S)-1-(2,4-dimethoxyphenyl)-3-methylbutyl]piperazine
CID 95493723
1-[(1R)-1-(5-fluoro-2-methoxyphenyl)-3-methylbutyl]piperazine;hydrochloride
CID 171170121
1-[(1S)-3-methyl-1-(2,3,4-trimethoxyphenyl)butyl]piperazine
CID 171273831
1-[(R)-cyclopropyl-[2-methoxy-4-(trifluoromethyl)phenyl]methyl]piperazine
CID 171296994
1-[(S)-cyclobutyl-[2-methoxy-4-(trifluoromethyl)phenyl]methyl]piperazine;hydrochloride
CID 171181597
1-[(1S)-1-(2,5-dimethoxyphenyl)-3-methylbutyl]piperazine;dihydrochloride
CID 171274130

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-[2-methoxy-4-(trifluoromethyl)phenyl]-3-methylbutyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(1R)-1-[2-methoxy-4-(trifluoromethyl)phenyl]-3-methylbutyl]piperazine;dihydrochloride (CID 171297006) is 1-[(1R)-1-[2-methoxy-4-(trifluoromethyl)phenyl]-3-methylbutyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(1R)-1-[2-methoxy-4-(trifluoromethyl)phenyl]-3-methylbutyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(1R)-1-[2-methoxy-4-(trifluoromethyl)phenyl]-3-methylbutyl]piperazine;dihydrochloride is COc1cc(C(F)(F)F)ccc1[C@@H](CC(C)C)N1CCNCC1.Cl.Cl.
What is the InChIKey of 1-[(1R)-1-[2-methoxy-4-(trifluoromethyl)phenyl]-3-methylbutyl]piperazine;dihydrochloride?
The InChIKey is LKFFOSMACPOVKE-QCUBGVIVSA-N. The full InChI is InChI=1S/C17H25F3N2O.2ClH/c1-12(2)10-15(22-8-6-21-7-9-22)14-5-4-13(17(18,19)20)11-16(14)23-3;;/h4-5,11-12,15,21H,6-10H2,1-3H3;2*1H/t15-;;/m1../s1.
What are the key properties of 1-[(1R)-1-[2-methoxy-4-(trifluoromethyl)phenyl]-3-methylbutyl]piperazine;dihydrochloride?
1-[(1R)-1-[2-methoxy-4-(trifluoromethyl)phenyl]-3-methylbutyl]piperazine;dihydrochloride has a molecular weight of 403.32 g/mol, XLogP of 4.55, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-[2-methoxy-4-(trifluoromethyl)phenyl]-3-methylbutyl]piperazine;dihydrochloride is sourced from PubChem (CID 171297006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).