1-[(1R)-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]butyl]piperazine;dihydrochloride

C16H21Cl2F7N2 — CID 171296676

IUPAC1-[(1R)-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]butyl]piperazine;dihydrochloride
SMILESCCC[C@H](c1c(F)cc(C(F)(F)F)cc1C(F)(F)F)N1CCNCC1.Cl.Cl
InChIInChI=1S/C16H19F7N2.2ClH/c1-2-3-13(25-6-4-24-5-7-25)14-11(16(21,22)23)8-10(9-12(14)17)15(18,19)20;;/h8-9,13,24H,2-7H2,1H3;2*1H/t13-;;/m1../s1
InChIKeyCMOQLSBECOBBDW-FFXKMJQXSA-N
MW445.25 g/mol
LogP5.45
Rot. Bonds4

About 1-[(1R)-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]butyl]piperazine;dihydrochloride

1-[(1R)-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]butyl]piperazine;dihydrochloride (PubChem CID 171296676) has the molecular formula C16H21Cl2F7N2 and a molecular weight of 445.25 g/mol. Its IUPAC name is 1-[(1R)-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]butyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(1R)-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]butyl]piperazine;dihydrochloride
PubChem CID171296676
Molecular FormulaC16H21Cl2F7N2
Molecular Weight445.25 g/mol
Exact Mass444.10
IUPAC Name1-[(1R)-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]butyl]piperazine;dihydrochloride
SMILESCCC[C@H](c1c(F)cc(C(F)(F)F)cc1C(F)(F)F)N1CCNCC1.Cl.Cl
InChIInChI=1S/C16H19F7N2.2ClH/c1-2-3-13(25-6-4-24-5-7-25)14-11(16(21,22)23)8-10(9-12(14)17)15(18,19)20;;/h8-9,13,24H,2-7H2,1H3;2*1H/t13-;;/m1../s1
InChIKeyCMOQLSBECOBBDW-FFXKMJQXSA-N
XLogP5.45
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.25
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(1R)-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]-4-methylpentyl]piperazine
CID 171311313
1-[(1R)-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]pent-4-enyl]piperazine;dihydrochloride
CID 171296681
(4S)-4-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]-4-piperazin-1-ylbutan-1-ol
CID 171174858
1-[(1R)-3,3-difluoro-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]propyl]piperazine;hydrochloride
CID 171178106
1-[(1S)-3,3-difluoro-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]propyl]piperazine
CID 171181492
1-[(1S)-2-cyclopropyl-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]ethyl]piperazine;hydrochloride
CID 171167831
1-[(1R)-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]-2-methylbutyl]piperazine;dihydrochloride
CID 171304931
1-[(1R)-2,2,2-trifluoro-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]ethyl]piperazine;dihydrochloride
CID 171284041
1-[(1S)-1-[3-fluoro-5-(trifluoromethyl)phenyl]butyl]piperazine;hydrochloride
CID 171165350
1-[(1S)-1-[3-fluoro-5-(trifluoromethyl)phenyl]butyl]piperazine;dihydrochloride
CID 171279095
1-[(1R)-2,2-difluoro-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]ethyl]piperazine
CID 171284042
1-[(1S)-1-(2,3,5,6-tetrafluorophenyl)butyl]piperazine
CID 171167033

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]butyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(1R)-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]butyl]piperazine;dihydrochloride (CID 171296676) is 1-[(1R)-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]butyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(1R)-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]butyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(1R)-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]butyl]piperazine;dihydrochloride is CCC[C@H](c1c(F)cc(C(F)(F)F)cc1C(F)(F)F)N1CCNCC1.Cl.Cl.
What is the InChIKey of 1-[(1R)-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]butyl]piperazine;dihydrochloride?
The InChIKey is CMOQLSBECOBBDW-FFXKMJQXSA-N. The full InChI is InChI=1S/C16H19F7N2.2ClH/c1-2-3-13(25-6-4-24-5-7-25)14-11(16(21,22)23)8-10(9-12(14)17)15(18,19)20;;/h8-9,13,24H,2-7H2,1H3;2*1H/t13-;;/m1../s1.
What are the key properties of 1-[(1R)-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]butyl]piperazine;dihydrochloride?
1-[(1R)-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]butyl]piperazine;dihydrochloride has a molecular weight of 445.25 g/mol, XLogP of 5.45, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]butyl]piperazine;dihydrochloride is sourced from PubChem (CID 171296676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).