1-[(1S)-1-[2-(difluoromethoxy)phenyl]-4,4,4-trifluorobutyl]piperazine;hydrochloride

C15H20ClF5N2O — CID 171166984

IUPAC1-[(1S)-1-[2-(difluoromethoxy)phenyl]-4,4,4-trifluorobutyl]piperazine;hydrochloride
SMILESCl.FC(F)Oc1ccccc1[C@H](CCC(F)(F)F)N1CCNCC1
InChIInChI=1S/C15H19F5N2O.ClH/c16-14(17)23-13-4-2-1-3-11(13)12(5-6-15(18,19)20)22-9-7-21-8-10-22;/h1-4,12,14,21H,5-10H2;1H/t12-;/m0./s1
InChIKeyWQFPOEQCYGIRHG-YDALLXLXSA-N
MW374.78 g/mol
LogP4.00
Rot. Bonds6

About 1-[(1S)-1-[2-(difluoromethoxy)phenyl]-4,4,4-trifluorobutyl]piperazine;hydrochloride

1-[(1S)-1-[2-(difluoromethoxy)phenyl]-4,4,4-trifluorobutyl]piperazine;hydrochloride (PubChem CID 171166984) has the molecular formula C15H20ClF5N2O and a molecular weight of 374.78 g/mol. Its IUPAC name is 1-[(1S)-1-[2-(difluoromethoxy)phenyl]-4,4,4-trifluorobutyl]piperazine;hydrochloride.

Molecular Properties

Compound Name1-[(1S)-1-[2-(difluoromethoxy)phenyl]-4,4,4-trifluorobutyl]piperazine;hydrochloride
PubChem CID171166984
Molecular FormulaC15H20ClF5N2O
Molecular Weight374.78 g/mol
Exact Mass374.12
IUPAC Name1-[(1S)-1-[2-(difluoromethoxy)phenyl]-4,4,4-trifluorobutyl]piperazine;hydrochloride
SMILESCl.FC(F)Oc1ccccc1[C@H](CCC(F)(F)F)N1CCNCC1
InChIInChI=1S/C15H19F5N2O.ClH/c16-14(17)23-13-4-2-1-3-11(13)12(5-6-15(18,19)20)22-9-7-21-8-10-22;/h1-4,12,14,21H,5-10H2;1H/t12-;/m0./s1
InChIKeyWQFPOEQCYGIRHG-YDALLXLXSA-N
XLogP4.00
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.78
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(1R)-1-[2-(difluoromethoxy)phenyl]-3,3,3-trifluoropropyl]piperazine;hydrochloride
CID 171172317
1-[(1S)-1-[2-(difluoromethoxy)phenyl]-3-fluoropropyl]piperazine
CID 171166965
1-[(1S)-4,4,4-trifluoro-1-(2-methoxyphenyl)butyl]piperazine;dihydrochloride
CID 171302441
1-[(1R)-1-[2-(difluoromethoxy)phenyl]-4-methylpentyl]piperazine
CID 171311153
1-[(1R)-1-[2-(difluoromethoxy)phenyl]-3,3-difluoropropyl]piperazine;hydrochloride
CID 171177496
1-[(1R)-1-[2-(difluoromethoxy)phenyl]-2,2-dimethylpropyl]piperazine;hydrochloride
CID 171172325
1-[(1S)-3-fluoro-1-[2-(trifluoromethoxy)phenyl]propyl]piperazine;hydrochloride
CID 171166620
1-[(1S)-1-(2-bromophenyl)-4,4,4-trifluorobutyl]piperazine;hydrochloride
CID 171162714
1-[(1S)-1-[2-(difluoromethoxy)phenyl]-2,2-difluoroethyl]piperazine;dihydrochloride
CID 171293872
2-[(1R)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol
CID 171168760
(3S)-3-piperazin-1-yl-3-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]propan-1-ol;hydrochloride
CID 171174568
1-[(1R)-3,3,3-trifluoro-1-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]propyl]piperazine;dihydrochloride
CID 171303826

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-[2-(difluoromethoxy)phenyl]-4,4,4-trifluorobutyl]piperazine;hydrochloride?
The IUPAC name of 1-[(1S)-1-[2-(difluoromethoxy)phenyl]-4,4,4-trifluorobutyl]piperazine;hydrochloride (CID 171166984) is 1-[(1S)-1-[2-(difluoromethoxy)phenyl]-4,4,4-trifluorobutyl]piperazine;hydrochloride.
What is the SMILES notation for 1-[(1S)-1-[2-(difluoromethoxy)phenyl]-4,4,4-trifluorobutyl]piperazine;hydrochloride?
The canonical SMILES for 1-[(1S)-1-[2-(difluoromethoxy)phenyl]-4,4,4-trifluorobutyl]piperazine;hydrochloride is Cl.FC(F)Oc1ccccc1[C@H](CCC(F)(F)F)N1CCNCC1.
What is the InChIKey of 1-[(1S)-1-[2-(difluoromethoxy)phenyl]-4,4,4-trifluorobutyl]piperazine;hydrochloride?
The InChIKey is WQFPOEQCYGIRHG-YDALLXLXSA-N. The full InChI is InChI=1S/C15H19F5N2O.ClH/c16-14(17)23-13-4-2-1-3-11(13)12(5-6-15(18,19)20)22-9-7-21-8-10-22;/h1-4,12,14,21H,5-10H2;1H/t12-;/m0./s1.
What are the key properties of 1-[(1S)-1-[2-(difluoromethoxy)phenyl]-4,4,4-trifluorobutyl]piperazine;hydrochloride?
1-[(1S)-1-[2-(difluoromethoxy)phenyl]-4,4,4-trifluorobutyl]piperazine;hydrochloride has a molecular weight of 374.78 g/mol, XLogP of 4.00, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-[2-(difluoromethoxy)phenyl]-4,4,4-trifluorobutyl]piperazine;hydrochloride is sourced from PubChem (CID 171166984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).