1-[(1R)-3-methyl-1-[3-(trifluoromethyl)phenyl]butyl]piperazine;dihydrochloride

C16H25Cl2F3N2 — CID 171291312

IUPAC1-[(1R)-3-methyl-1-[3-(trifluoromethyl)phenyl]butyl]piperazine;dihydrochloride
SMILESCC(C)C[C@H](c1cccc(C(F)(F)F)c1)N1CCNCC1.Cl.Cl
InChIInChI=1S/C16H23F3N2.2ClH/c1-12(2)10-15(21-8-6-20-7-9-21)13-4-3-5-14(11-13)16(17,18)19;;/h3-5,11-12,15,20H,6-10H2,1-2H3;2*1H/t15-;;/m1../s1
InChIKeyLZFRAAQMFXJJJP-QCUBGVIVSA-N
MW373.29 g/mol
LogP4.54
Rot. Bonds4

About 1-[(1R)-3-methyl-1-[3-(trifluoromethyl)phenyl]butyl]piperazine;dihydrochloride

1-[(1R)-3-methyl-1-[3-(trifluoromethyl)phenyl]butyl]piperazine;dihydrochloride (PubChem CID 171291312) has the molecular formula C16H25Cl2F3N2 and a molecular weight of 373.29 g/mol. Its IUPAC name is 1-[(1R)-3-methyl-1-[3-(trifluoromethyl)phenyl]butyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(1R)-3-methyl-1-[3-(trifluoromethyl)phenyl]butyl]piperazine;dihydrochloride
PubChem CID171291312
Molecular FormulaC16H25Cl2F3N2
Molecular Weight373.29 g/mol
Exact Mass372.13
IUPAC Name1-[(1R)-3-methyl-1-[3-(trifluoromethyl)phenyl]butyl]piperazine;dihydrochloride
SMILESCC(C)C[C@H](c1cccc(C(F)(F)F)c1)N1CCNCC1.Cl.Cl
InChIInChI=1S/C16H23F3N2.2ClH/c1-12(2)10-15(21-8-6-20-7-9-21)13-4-3-5-14(11-13)16(17,18)19;;/h3-5,11-12,15,20H,6-10H2,1-2H3;2*1H/t15-;;/m1../s1
InChIKeyLZFRAAQMFXJJJP-QCUBGVIVSA-N
XLogP4.54
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.29
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(1R)-3,3-difluoro-1-[3-(trifluoromethyl)phenyl]propyl]piperazine;hydrochloride
CID 171176427
1-[(1S)-1-[3-chloro-5-(trifluoromethyl)phenyl]-3-methylbutyl]piperazine;hydrochloride
CID 171167566
1-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]piperazine
CID 92754709
(3R)-3-piperazin-1-yl-3-[3-(trifluoromethyl)phenyl]propan-1-ol
CID 171173689
1-[(1R)-1-(3-chlorophenyl)-3-methylbutyl]piperazine;dihydrochloride
CID 171286241
1-[(1S)-1-[3-bromo-5-(trifluoromethyl)phenyl]-3-methylbutyl]piperazine
CID 171165211
1-[(1R)-1-[3-(trifluoromethyl)phenyl]pent-4-enyl]piperazine;dihydrochloride
CID 171291315
1-[(1R)-3-methyl-1-[4-[4-(trifluoromethyl)phenyl]phenyl]butyl]piperazine
CID 171172366
1-[1-[3-(trifluoromethyl)phenyl]pentyl]-1,4-diazepane
CID 4210350
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
1-[(1R)-1-[2-methoxy-4-(trifluoromethyl)phenyl]-3-methylbutyl]piperazine;dihydrochloride
CID 171297006

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-3-methyl-1-[3-(trifluoromethyl)phenyl]butyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(1R)-3-methyl-1-[3-(trifluoromethyl)phenyl]butyl]piperazine;dihydrochloride (CID 171291312) is 1-[(1R)-3-methyl-1-[3-(trifluoromethyl)phenyl]butyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(1R)-3-methyl-1-[3-(trifluoromethyl)phenyl]butyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(1R)-3-methyl-1-[3-(trifluoromethyl)phenyl]butyl]piperazine;dihydrochloride is CC(C)C[C@H](c1cccc(C(F)(F)F)c1)N1CCNCC1.Cl.Cl.
What is the InChIKey of 1-[(1R)-3-methyl-1-[3-(trifluoromethyl)phenyl]butyl]piperazine;dihydrochloride?
The InChIKey is LZFRAAQMFXJJJP-QCUBGVIVSA-N. The full InChI is InChI=1S/C16H23F3N2.2ClH/c1-12(2)10-15(21-8-6-20-7-9-21)13-4-3-5-14(11-13)16(17,18)19;;/h3-5,11-12,15,20H,6-10H2,1-2H3;2*1H/t15-;;/m1../s1.
What are the key properties of 1-[(1R)-3-methyl-1-[3-(trifluoromethyl)phenyl]butyl]piperazine;dihydrochloride?
1-[(1R)-3-methyl-1-[3-(trifluoromethyl)phenyl]butyl]piperazine;dihydrochloride has a molecular weight of 373.29 g/mol, XLogP of 4.54, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-3-methyl-1-[3-(trifluoromethyl)phenyl]butyl]piperazine;dihydrochloride is sourced from PubChem (CID 171291312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).