1-[(1R)-1-[2,4-bis(trifluoromethyl)phenyl]-4,4,4-trifluorobutyl]piperazine

C16H17F9N2 — CID 171172090

IUPAC1-[(1R)-1-[2,4-bis(trifluoromethyl)phenyl]-4,4,4-trifluorobutyl]piperazine
SMILESFC(F)(F)CC[C@H](c1ccc(C(F)(F)F)cc1C(F)(F)F)N1CCNCC1
InChIInChI=1S/C16H17F9N2/c17-14(18,19)4-3-13(27-7-5-26-6-8-27)11-2-1-10(15(20,21)22)9-12(11)16(23,24)25/h1-2,9,13,26H,3-8H2/t13-/m1/s1
InChIKeyROEBCMKPPUZQND-CYBMUJFWSA-N
MW408.31 g/mol
LogP5.01
Rot. Bonds4

About 1-[(1R)-1-[2,4-bis(trifluoromethyl)phenyl]-4,4,4-trifluorobutyl]piperazine

1-[(1R)-1-[2,4-bis(trifluoromethyl)phenyl]-4,4,4-trifluorobutyl]piperazine (PubChem CID 171172090) has the molecular formula C16H17F9N2 and a molecular weight of 408.31 g/mol. Its IUPAC name is 1-[(1R)-1-[2,4-bis(trifluoromethyl)phenyl]-4,4,4-trifluorobutyl]piperazine.

Molecular Properties

Compound Name1-[(1R)-1-[2,4-bis(trifluoromethyl)phenyl]-4,4,4-trifluorobutyl]piperazine
PubChem CID171172090
Molecular FormulaC16H17F9N2
Molecular Weight408.31 g/mol
Exact Mass408.12
IUPAC Name1-[(1R)-1-[2,4-bis(trifluoromethyl)phenyl]-4,4,4-trifluorobutyl]piperazine
SMILESFC(F)(F)CC[C@H](c1ccc(C(F)(F)F)cc1C(F)(F)F)N1CCNCC1
InChIInChI=1S/C16H17F9N2/c17-14(18,19)4-3-13(27-7-5-26-6-8-27)11-2-1-10(15(20,21)22)9-12(11)16(23,24)25/h1-2,9,13,26H,3-8H2/t13-/m1/s1
InChIKeyROEBCMKPPUZQND-CYBMUJFWSA-N
XLogP5.01
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.31
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(1S)-1-[2,4-bis(trifluoromethyl)phenyl]-4-methylpentyl]piperazine
CID 171310345
1-[(1S)-1-[2,4-bis(trifluoromethyl)phenyl]-3,3,3-trifluoropropyl]piperazine;hydrochloride
CID 171166750
1-[(1S)-1-[2,4-bis(trifluoromethyl)phenyl]-3-methylbutyl]piperazine
CID 171166855
1-[(1S)-1-[2,4-bis(trifluoromethyl)phenyl]hept-6-enyl]piperazine
CID 171166735
1-[(1S)-4,4,4-trifluoro-1-[2-fluoro-5-(trifluoromethyl)phenyl]butyl]piperazine;hydrochloride
CID 171166361
1-[(1S)-4,4,4-trifluoro-1-[4-methoxy-2-(trifluoromethyl)phenyl]butyl]piperazine
CID 171165681
1-[(1R)-1-[2,4-bis(trifluoromethyl)phenyl]-3-methylbut-3-enyl]piperazine
CID 171293186
1-[(1S)-4,4,4-trifluoro-1-[4-(trifluoromethyl)phenyl]butyl]piperazine
CID 171162914
1-[(1R)-1-[4-fluoro-2-(trifluoromethyl)phenyl]-4-methylpentyl]piperazine
CID 171311061
1-[(1S)-1-[2,5-bis(trifluoromethyl)phenyl]-2-fluoroethyl]piperazine
CID 171182011
1-[(1S)-1-[2,4-bis(trifluoromethyl)phenyl]ethyl]piperazine;hydrochloride
CID 171166814
1-[(1S)-1-[2,4-bis(trifluoromethyl)phenyl]prop-2-enyl]piperazine;dihydrochloride
CID 171280542

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-[2,4-bis(trifluoromethyl)phenyl]-4,4,4-trifluorobutyl]piperazine?
The IUPAC name of 1-[(1R)-1-[2,4-bis(trifluoromethyl)phenyl]-4,4,4-trifluorobutyl]piperazine (CID 171172090) is 1-[(1R)-1-[2,4-bis(trifluoromethyl)phenyl]-4,4,4-trifluorobutyl]piperazine.
What is the SMILES notation for 1-[(1R)-1-[2,4-bis(trifluoromethyl)phenyl]-4,4,4-trifluorobutyl]piperazine?
The canonical SMILES for 1-[(1R)-1-[2,4-bis(trifluoromethyl)phenyl]-4,4,4-trifluorobutyl]piperazine is FC(F)(F)CC[C@H](c1ccc(C(F)(F)F)cc1C(F)(F)F)N1CCNCC1.
What is the InChIKey of 1-[(1R)-1-[2,4-bis(trifluoromethyl)phenyl]-4,4,4-trifluorobutyl]piperazine?
The InChIKey is ROEBCMKPPUZQND-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H17F9N2/c17-14(18,19)4-3-13(27-7-5-26-6-8-27)11-2-1-10(15(20,21)22)9-12(11)16(23,24)25/h1-2,9,13,26H,3-8H2/t13-/m1/s1.
What are the key properties of 1-[(1R)-1-[2,4-bis(trifluoromethyl)phenyl]-4,4,4-trifluorobutyl]piperazine?
1-[(1R)-1-[2,4-bis(trifluoromethyl)phenyl]-4,4,4-trifluorobutyl]piperazine has a molecular weight of 408.31 g/mol, XLogP of 5.01, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-[2,4-bis(trifluoromethyl)phenyl]-4,4,4-trifluorobutyl]piperazine is sourced from PubChem (CID 171172090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).