1-[(1S)-1-[2,5-bis(trifluoromethyl)phenyl]-2-fluoroethyl]piperazine

C14H15F7N2 — CID 171182011

IUPAC1-[(1S)-1-[2,5-bis(trifluoromethyl)phenyl]-2-fluoroethyl]piperazine
SMILESFC[C@H](c1cc(C(F)(F)F)ccc1C(F)(F)F)N1CCNCC1
InChIInChI=1S/C14H15F7N2/c15-8-12(23-5-3-22-4-6-23)10-7-9(13(16,17)18)1-2-11(10)14(19,20)21/h1-2,7,12,22H,3-6,8H2/t12-/m1/s1
InChIKeyKWRVTQABUBVXGM-GFCCVEGCSA-N
MW344.27 g/mol
LogP3.64
Rot. Bonds3

About 1-[(1S)-1-[2,5-bis(trifluoromethyl)phenyl]-2-fluoroethyl]piperazine

1-[(1S)-1-[2,5-bis(trifluoromethyl)phenyl]-2-fluoroethyl]piperazine (PubChem CID 171182011) has the molecular formula C14H15F7N2 and a molecular weight of 344.27 g/mol. Its IUPAC name is 1-[(1S)-1-[2,5-bis(trifluoromethyl)phenyl]-2-fluoroethyl]piperazine.

Molecular Properties

Compound Name1-[(1S)-1-[2,5-bis(trifluoromethyl)phenyl]-2-fluoroethyl]piperazine
PubChem CID171182011
Molecular FormulaC14H15F7N2
Molecular Weight344.27 g/mol
Exact Mass344.11
IUPAC Name1-[(1S)-1-[2,5-bis(trifluoromethyl)phenyl]-2-fluoroethyl]piperazine
SMILESFC[C@H](c1cc(C(F)(F)F)ccc1C(F)(F)F)N1CCNCC1
InChIInChI=1S/C14H15F7N2/c15-8-12(23-5-3-22-4-6-23)10-7-9(13(16,17)18)1-2-11(10)14(19,20)21/h1-2,7,12,22H,3-6,8H2/t12-/m1/s1
InChIKeyKWRVTQABUBVXGM-GFCCVEGCSA-N
XLogP3.64
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.27
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-[2,5-bis(trifluoromethyl)phenyl]-2-piperazin-1-ylethanol;hydrochloride
CID 171173861
1-[(1S)-1-[2,5-bis(trifluoromethyl)phenyl]hept-6-enyl]piperazine
CID 171166007
1-[(1S)-2-fluoro-1-[2-(trifluoromethyl)phenyl]ethyl]piperazine;hydrochloride
CID 171181940
1-[(1R)-1-[2,4-bis(trifluoromethyl)phenyl]-4,4,4-trifluorobutyl]piperazine
CID 171172090
1-[(1S)-1-[2,4-bis(trifluoromethyl)phenyl]-3,3,3-trifluoropropyl]piperazine;hydrochloride
CID 171166750
1-[(1S)-1-[4-chloro-2-(trifluoromethyl)phenyl]-2-fluoroethyl]piperazine
CID 171181979
1-[(1S)-3-fluoro-1-[2-fluoro-5-(trifluoromethyl)phenyl]propyl]piperazine;hydrochloride
CID 171166395
1-[(1S)-3-fluoro-1-[5-fluoro-2-(trifluoromethyl)phenyl]propyl]piperazine;hydrochloride
CID 171166070
1-[(1S)-1-[2,4-bis(trifluoromethyl)phenyl]-3-methylbutyl]piperazine
CID 171166855
1-[(1S)-1-[2,4-bis(trifluoromethyl)phenyl]-4-methylpentyl]piperazine
CID 171310345
1-[(1R)-1-[2-fluoro-5-(trifluoromethyl)phenyl]propyl]piperazine
CID 171171793
1-[(1S)-1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-2-fluoroethyl]piperazine
CID 171182017

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-[2,5-bis(trifluoromethyl)phenyl]-2-fluoroethyl]piperazine?
The IUPAC name of 1-[(1S)-1-[2,5-bis(trifluoromethyl)phenyl]-2-fluoroethyl]piperazine (CID 171182011) is 1-[(1S)-1-[2,5-bis(trifluoromethyl)phenyl]-2-fluoroethyl]piperazine.
What is the SMILES notation for 1-[(1S)-1-[2,5-bis(trifluoromethyl)phenyl]-2-fluoroethyl]piperazine?
The canonical SMILES for 1-[(1S)-1-[2,5-bis(trifluoromethyl)phenyl]-2-fluoroethyl]piperazine is FC[C@H](c1cc(C(F)(F)F)ccc1C(F)(F)F)N1CCNCC1.
What is the InChIKey of 1-[(1S)-1-[2,5-bis(trifluoromethyl)phenyl]-2-fluoroethyl]piperazine?
The InChIKey is KWRVTQABUBVXGM-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H15F7N2/c15-8-12(23-5-3-22-4-6-23)10-7-9(13(16,17)18)1-2-11(10)14(19,20)21/h1-2,7,12,22H,3-6,8H2/t12-/m1/s1.
What are the key properties of 1-[(1S)-1-[2,5-bis(trifluoromethyl)phenyl]-2-fluoroethyl]piperazine?
1-[(1S)-1-[2,5-bis(trifluoromethyl)phenyl]-2-fluoroethyl]piperazine has a molecular weight of 344.27 g/mol, XLogP of 3.64, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-[2,5-bis(trifluoromethyl)phenyl]-2-fluoroethyl]piperazine is sourced from PubChem (CID 171182011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).