1-[(1R)-2-fluoro-1-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]piperazine;hydrochloride

C13H16ClF5N2 — CID 171182619

IUPAC1-[(1R)-2-fluoro-1-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]piperazine;hydrochloride
SMILESCl.FC[C@@H](c1ccc(C(F)(F)F)c(F)c1)N1CCNCC1
InChIInChI=1S/C13H15F5N2.ClH/c14-8-12(20-5-3-19-4-6-20)9-1-2-10(11(15)7-9)13(16,17)18;/h1-2,7,12,19H,3-6,8H2;1H/t12-;/m0./s1
InChIKeyHEOWQNMBJBGQCK-YDALLXLXSA-N
MW330.73 g/mol
LogP3.18
Rot. Bonds3

About 1-[(1R)-2-fluoro-1-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]piperazine;hydrochloride

1-[(1R)-2-fluoro-1-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]piperazine;hydrochloride (PubChem CID 171182619) has the molecular formula C13H16ClF5N2 and a molecular weight of 330.73 g/mol. Its IUPAC name is 1-[(1R)-2-fluoro-1-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]piperazine;hydrochloride.

Molecular Properties

Compound Name1-[(1R)-2-fluoro-1-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]piperazine;hydrochloride
PubChem CID171182619
Molecular FormulaC13H16ClF5N2
Molecular Weight330.73 g/mol
Exact Mass330.09
IUPAC Name1-[(1R)-2-fluoro-1-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]piperazine;hydrochloride
SMILESCl.FC[C@@H](c1ccc(C(F)(F)F)c(F)c1)N1CCNCC1
InChIInChI=1S/C13H15F5N2.ClH/c14-8-12(20-5-3-19-4-6-20)9-1-2-10(11(15)7-9)13(16,17)18;/h1-2,7,12,19H,3-6,8H2;1H/t12-;/m0./s1
InChIKeyHEOWQNMBJBGQCK-YDALLXLXSA-N
XLogP3.18
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.73
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(1S)-2-fluoro-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethyl]piperazine;dihydrochloride
CID 171288465
1-[(1R)-1-[3-fluoro-4-(trifluoromethyl)phenyl]propyl]piperazine
CID 171171672
1-[(1R)-1-[3-fluoro-4-(trifluoromethyl)phenyl]-3-methylbut-3-enyl]piperazine;dihydrochloride
CID 171292740
1-[(1R)-2-fluoro-1-[3-fluoro-4-(trifluoromethoxy)phenyl]ethyl]piperazine;dihydrochloride
CID 171279500
1-[(1S)-1-[3-fluoro-4-(trifluoromethyl)phenyl]-2,2-dimethylpropyl]piperazine;dihydrochloride
CID 171280114
(2S)-2-[4-fluoro-3-(trifluoromethyl)phenyl]-2-piperazin-1-ylethanol;hydrochloride
CID 171173554
1-[(1R)-1-[4-fluoro-3-(trifluoromethyl)phenyl]but-3-enyl]piperazine;hydrochloride
CID 171169186
1-[(1R)-1-(3-bromo-4-fluorophenyl)-2-fluoroethyl]piperazine;dihydrochloride
CID 171274621
1-[(1R)-1-(3-chloro-4-fluorophenyl)-2-fluoroethyl]piperazine;dihydrochloride
CID 171274950
1-[(1R)-2-fluoro-1-(3-fluoro-4-methoxyphenyl)ethyl]piperazine;hydrochloride
CID 171182335
1-[(1R)-1-(3,4-difluorophenyl)-3,3,3-trifluoropropyl]piperazine;hydrochloride
CID 171172047
1-[(S)-cyclohexyl-[3-fluoro-4-(trifluoromethyl)phenyl]methyl]piperazine;dihydrochloride
CID 171280105

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-2-fluoro-1-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]piperazine;hydrochloride?
The IUPAC name of 1-[(1R)-2-fluoro-1-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]piperazine;hydrochloride (CID 171182619) is 1-[(1R)-2-fluoro-1-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]piperazine;hydrochloride.
What is the SMILES notation for 1-[(1R)-2-fluoro-1-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]piperazine;hydrochloride?
The canonical SMILES for 1-[(1R)-2-fluoro-1-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]piperazine;hydrochloride is Cl.FC[C@@H](c1ccc(C(F)(F)F)c(F)c1)N1CCNCC1.
What is the InChIKey of 1-[(1R)-2-fluoro-1-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]piperazine;hydrochloride?
The InChIKey is HEOWQNMBJBGQCK-YDALLXLXSA-N. The full InChI is InChI=1S/C13H15F5N2.ClH/c14-8-12(20-5-3-19-4-6-20)9-1-2-10(11(15)7-9)13(16,17)18;/h1-2,7,12,19H,3-6,8H2;1H/t12-;/m0./s1.
What are the key properties of 1-[(1R)-2-fluoro-1-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]piperazine;hydrochloride?
1-[(1R)-2-fluoro-1-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]piperazine;hydrochloride has a molecular weight of 330.73 g/mol, XLogP of 3.18, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-2-fluoro-1-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]piperazine;hydrochloride is sourced from PubChem (CID 171182619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).