1-[(1R)-4,4,4-trifluoro-1-[3-fluoro-4-(trifluoromethoxy)phenyl]butyl]piperazine;hydrochloride

C15H18ClF7N2O — CID 171171077

IUPAC1-[(1R)-4,4,4-trifluoro-1-[3-fluoro-4-(trifluoromethoxy)phenyl]butyl]piperazine;hydrochloride
SMILESCl.Fc1cc([C@@H](CCC(F)(F)F)N2CCNCC2)ccc1OC(F)(F)F
InChIInChI=1S/C15H17F7N2O.ClH/c16-11-9-10(1-2-13(11)25-15(20,21)22)12(3-4-14(17,18)19)24-7-5-23-6-8-24;/h1-2,9,12,23H,3-8H2;1H/t12-;/m1./s1
InChIKeyBPIYMRXFQFZRTK-UTONKHPSSA-N
MW410.76 g/mol
LogP4.43
Rot. Bonds5

About 1-[(1R)-4,4,4-trifluoro-1-[3-fluoro-4-(trifluoromethoxy)phenyl]butyl]piperazine;hydrochloride

1-[(1R)-4,4,4-trifluoro-1-[3-fluoro-4-(trifluoromethoxy)phenyl]butyl]piperazine;hydrochloride (PubChem CID 171171077) has the molecular formula C15H18ClF7N2O and a molecular weight of 410.76 g/mol. Its IUPAC name is 1-[(1R)-4,4,4-trifluoro-1-[3-fluoro-4-(trifluoromethoxy)phenyl]butyl]piperazine;hydrochloride.

Molecular Properties

Compound Name1-[(1R)-4,4,4-trifluoro-1-[3-fluoro-4-(trifluoromethoxy)phenyl]butyl]piperazine;hydrochloride
PubChem CID171171077
Molecular FormulaC15H18ClF7N2O
Molecular Weight410.76 g/mol
Exact Mass410.10
IUPAC Name1-[(1R)-4,4,4-trifluoro-1-[3-fluoro-4-(trifluoromethoxy)phenyl]butyl]piperazine;hydrochloride
SMILESCl.Fc1cc([C@@H](CCC(F)(F)F)N2CCNCC2)ccc1OC(F)(F)F
InChIInChI=1S/C15H17F7N2O.ClH/c16-11-9-10(1-2-13(11)25-15(20,21)22)12(3-4-14(17,18)19)24-7-5-23-6-8-24;/h1-2,9,12,23H,3-8H2;1H/t12-;/m1./s1
InChIKeyBPIYMRXFQFZRTK-UTONKHPSSA-N
XLogP4.43
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.76
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[(1R)-4,4,4-trifluoro-1-[3-fluoro-4-(trifluoromethoxy)phenyl]butyl]piperazine;hydrochloride with MolForge

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Related Compounds

1-[(1S)-3-fluoro-1-[3-fluoro-4-(trifluoromethoxy)phenyl]propyl]piperazine
CID 171165765
1-[(1R)-2-fluoro-1-[3-fluoro-4-(trifluoromethoxy)phenyl]ethyl]piperazine;dihydrochloride
CID 171279500
1-[(1S)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]propyl]piperazine;hydrochloride
CID 171165806
1-[(1S)-1-[3-chloro-4-(trifluoromethoxy)phenyl]-4,4,4-trifluorobutyl]piperazine;hydrochloride
CID 171165636
2-fluoro-4-[(1S)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol;hydrochloride
CID 171162839
1-[(1S)-4,4,4-trifluoro-1-(4-fluoro-3-methoxyphenyl)butyl]piperazine;dihydrochloride
CID 171302731
1-[(1S)-1-(3,4-dimethoxyphenyl)-4,4,4-trifluorobutyl]piperazine;hydrochloride
CID 171163032
1-[(1S)-4,4,4-trifluoro-1-(4-fluorophenyl)butyl]piperazine;dihydrochloride
CID 171302367
(3R)-3-[3-chloro-4-(trifluoromethoxy)phenyl]-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171173771
1-[(1S)-1-(3-bromo-4-fluorophenyl)-4,4,4-trifluorobutyl]piperazine
CID 171163352
1-[(1R)-1-[3-chloro-4-(trifluoromethoxy)phenyl]-4-methylpentyl]piperazine;dihydrochloride
CID 171311036
1-[(1S)-1-[3-chloro-4-(trifluoromethoxy)phenyl]-2-fluoroethyl]piperazine;hydrochloride
CID 171181992

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-4,4,4-trifluoro-1-[3-fluoro-4-(trifluoromethoxy)phenyl]butyl]piperazine;hydrochloride?
The IUPAC name of 1-[(1R)-4,4,4-trifluoro-1-[3-fluoro-4-(trifluoromethoxy)phenyl]butyl]piperazine;hydrochloride (CID 171171077) is 1-[(1R)-4,4,4-trifluoro-1-[3-fluoro-4-(trifluoromethoxy)phenyl]butyl]piperazine;hydrochloride.
What is the SMILES notation for 1-[(1R)-4,4,4-trifluoro-1-[3-fluoro-4-(trifluoromethoxy)phenyl]butyl]piperazine;hydrochloride?
The canonical SMILES for 1-[(1R)-4,4,4-trifluoro-1-[3-fluoro-4-(trifluoromethoxy)phenyl]butyl]piperazine;hydrochloride is Cl.Fc1cc([C@@H](CCC(F)(F)F)N2CCNCC2)ccc1OC(F)(F)F.
What is the InChIKey of 1-[(1R)-4,4,4-trifluoro-1-[3-fluoro-4-(trifluoromethoxy)phenyl]butyl]piperazine;hydrochloride?
The InChIKey is BPIYMRXFQFZRTK-UTONKHPSSA-N. The full InChI is InChI=1S/C15H17F7N2O.ClH/c16-11-9-10(1-2-13(11)25-15(20,21)22)12(3-4-14(17,18)19)24-7-5-23-6-8-24;/h1-2,9,12,23H,3-8H2;1H/t12-;/m1./s1.
What are the key properties of 1-[(1R)-4,4,4-trifluoro-1-[3-fluoro-4-(trifluoromethoxy)phenyl]butyl]piperazine;hydrochloride?
1-[(1R)-4,4,4-trifluoro-1-[3-fluoro-4-(trifluoromethoxy)phenyl]butyl]piperazine;hydrochloride has a molecular weight of 410.76 g/mol, XLogP of 4.43, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-4,4,4-trifluoro-1-[3-fluoro-4-(trifluoromethoxy)phenyl]butyl]piperazine;hydrochloride is sourced from PubChem (CID 171171077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).