1-[(1S)-4,4,4-trifluoro-1-[2-fluoro-5-(trifluoromethyl)phenyl]butyl]piperazine;hydrochloride

C15H18ClF7N2 — CID 171166361

IUPAC1-[(1S)-4,4,4-trifluoro-1-[2-fluoro-5-(trifluoromethyl)phenyl]butyl]piperazine;hydrochloride
SMILESCl.Fc1ccc(C(F)(F)F)cc1[C@H](CCC(F)(F)F)N1CCNCC1
InChIInChI=1S/C15H17F7N2.ClH/c16-12-2-1-10(15(20,21)22)9-11(12)13(3-4-14(17,18)19)24-7-5-23-6-8-24;/h1-2,9,13,23H,3-8H2;1H/t13-;/m0./s1
InChIKeyKJHBVHJZSPAECK-ZOWNYOTGSA-N
MW394.76 g/mol
LogP4.56
Rot. Bonds4

About 1-[(1S)-4,4,4-trifluoro-1-[2-fluoro-5-(trifluoromethyl)phenyl]butyl]piperazine;hydrochloride

1-[(1S)-4,4,4-trifluoro-1-[2-fluoro-5-(trifluoromethyl)phenyl]butyl]piperazine;hydrochloride (PubChem CID 171166361) has the molecular formula C15H18ClF7N2 and a molecular weight of 394.76 g/mol. Its IUPAC name is 1-[(1S)-4,4,4-trifluoro-1-[2-fluoro-5-(trifluoromethyl)phenyl]butyl]piperazine;hydrochloride.

Molecular Properties

Compound Name1-[(1S)-4,4,4-trifluoro-1-[2-fluoro-5-(trifluoromethyl)phenyl]butyl]piperazine;hydrochloride
PubChem CID171166361
Molecular FormulaC15H18ClF7N2
Molecular Weight394.76 g/mol
Exact Mass394.10
IUPAC Name1-[(1S)-4,4,4-trifluoro-1-[2-fluoro-5-(trifluoromethyl)phenyl]butyl]piperazine;hydrochloride
SMILESCl.Fc1ccc(C(F)(F)F)cc1[C@H](CCC(F)(F)F)N1CCNCC1
InChIInChI=1S/C15H17F7N2.ClH/c16-12-2-1-10(15(20,21)22)9-11(12)13(3-4-14(17,18)19)24-7-5-23-6-8-24;/h1-2,9,13,23H,3-8H2;1H/t13-;/m0./s1
InChIKeyKJHBVHJZSPAECK-ZOWNYOTGSA-N
XLogP4.56
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.76
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(1S)-3-fluoro-1-[2-fluoro-5-(trifluoromethyl)phenyl]propyl]piperazine;hydrochloride
CID 171166395
1-[(1S)-1-[2-fluoro-5-(trifluoromethyl)phenyl]-4-methylpentyl]piperazine
CID 171310315
1-[(1S)-4,4,4-trifluoro-1-(2-fluoro-5-iodophenyl)butyl]piperazine;dihydrochloride
CID 171303191
1-[(1R)-1-[2-fluoro-5-(trifluoromethyl)phenyl]propyl]piperazine
CID 171171793
1-[(1S)-1-(5-bromo-2-fluorophenyl)-4,4,4-trifluorobutyl]piperazine;dihydrochloride
CID 171302451
1-[(1R)-1-[2,4-bis(trifluoromethyl)phenyl]-4,4,4-trifluorobutyl]piperazine
CID 171172090
(3S)-3-[2-fluoro-5-(trifluoromethyl)phenyl]-3-piperazin-1-ylpropanenitrile
CID 171306218
1-[(1R)-4,4,4-trifluoro-1-(2,4,5-trifluorophenyl)butyl]piperazine;dihydrochloride
CID 171303885
1-[(1S)-3-fluoro-1-[2-fluoro-4-(trifluoromethyl)phenyl]propyl]piperazine;hydrochloride
CID 171165308
1-[(1R)-4,4,4-trifluoro-1-(2,4,5-trifluorophenyl)butyl]piperazine
CID 171171915
1-[(1S)-1-(4-chloro-2-fluorophenyl)-4,4,4-trifluorobutyl]piperazine;dihydrochloride
CID 171302569
1-[(1R)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-4-methylpentyl]piperazine;dihydrochloride
CID 171311008

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-4,4,4-trifluoro-1-[2-fluoro-5-(trifluoromethyl)phenyl]butyl]piperazine;hydrochloride?
The IUPAC name of 1-[(1S)-4,4,4-trifluoro-1-[2-fluoro-5-(trifluoromethyl)phenyl]butyl]piperazine;hydrochloride (CID 171166361) is 1-[(1S)-4,4,4-trifluoro-1-[2-fluoro-5-(trifluoromethyl)phenyl]butyl]piperazine;hydrochloride.
What is the SMILES notation for 1-[(1S)-4,4,4-trifluoro-1-[2-fluoro-5-(trifluoromethyl)phenyl]butyl]piperazine;hydrochloride?
The canonical SMILES for 1-[(1S)-4,4,4-trifluoro-1-[2-fluoro-5-(trifluoromethyl)phenyl]butyl]piperazine;hydrochloride is Cl.Fc1ccc(C(F)(F)F)cc1[C@H](CCC(F)(F)F)N1CCNCC1.
What is the InChIKey of 1-[(1S)-4,4,4-trifluoro-1-[2-fluoro-5-(trifluoromethyl)phenyl]butyl]piperazine;hydrochloride?
The InChIKey is KJHBVHJZSPAECK-ZOWNYOTGSA-N. The full InChI is InChI=1S/C15H17F7N2.ClH/c16-12-2-1-10(15(20,21)22)9-11(12)13(3-4-14(17,18)19)24-7-5-23-6-8-24;/h1-2,9,13,23H,3-8H2;1H/t13-;/m0./s1.
What are the key properties of 1-[(1S)-4,4,4-trifluoro-1-[2-fluoro-5-(trifluoromethyl)phenyl]butyl]piperazine;hydrochloride?
1-[(1S)-4,4,4-trifluoro-1-[2-fluoro-5-(trifluoromethyl)phenyl]butyl]piperazine;hydrochloride has a molecular weight of 394.76 g/mol, XLogP of 4.56, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-4,4,4-trifluoro-1-[2-fluoro-5-(trifluoromethyl)phenyl]butyl]piperazine;hydrochloride is sourced from PubChem (CID 171166361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).