1-hexyl-4-[3-(trifluoromethyl)phenyl]piperazine

C17H25F3N2 — CID 3317565

IUPAC1-hexyl-4-[3-(trifluoromethyl)phenyl]piperazine
SMILESCCCCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C17H25F3N2/c1-2-3-4-5-9-21-10-12-22(13-11-21)16-8-6-7-15(14-16)17(18,19)20/h6-8,14H,2-5,9-13H2,1H3
InChIKeyXFJMYVIQQRIHKS-UHFFFAOYSA-N
MW314.40 g/mol
LogP4.41
Rot. Bonds6

About 1-hexyl-4-[3-(trifluoromethyl)phenyl]piperazine

1-hexyl-4-[3-(trifluoromethyl)phenyl]piperazine (PubChem CID 3317565) has the molecular formula C17H25F3N2 and a molecular weight of 314.40 g/mol. Its IUPAC name is 1-hexyl-4-[3-(trifluoromethyl)phenyl]piperazine.

Molecular Properties

Compound Name1-hexyl-4-[3-(trifluoromethyl)phenyl]piperazine
PubChem CID3317565
Molecular FormulaC17H25F3N2
Molecular Weight314.40 g/mol
Exact Mass314.20
IUPAC Name1-hexyl-4-[3-(trifluoromethyl)phenyl]piperazine
SMILESCCCCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C17H25F3N2/c1-2-3-4-5-9-21-10-12-22(13-11-21)16-8-6-7-15(14-16)17(18,19)20/h6-8,14H,2-5,9-13H2,1H3
InChIKeyXFJMYVIQQRIHKS-UHFFFAOYSA-N
XLogP4.41
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.40
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-ol;hydrochloride
CID 71757707
1-[2-(3-hexyl-4-methylphenyl)ethyl]-4-[3-(trifluoromethyl)phenyl]piperazine;hydrochloride
CID 66907897
1-(2-bromoethyl)-4-[3-(trifluoromethyl)phenyl]piperazine
CID 61287958
oxalic acid;3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-amine
CID 163332625
1-ethyl-3-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]benzimidazol-2-one
CID 59144857
1-[3-(trifluoromethyl)phenyl]-4-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethoxymethyl]piperazine
CID 3051828
1-(1,3-dihydroisoindol-2-yl)-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]hexan-1-one
CID 11532392
1-(6-naphthalen-1-yloxyhexyl)-4-[3-(trifluoromethyl)phenyl]piperazine
CID 3841599
1-heptoxy-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-ol
CID 110181730
1-tert-butyl-3-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]urea
CID 112840319
3-[6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]hexyl]-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide
CID 155519516
3-[6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]hexyl]-1H-benzimidazol-2-one
CID 23369442

Frequently Asked Questions

What is the IUPAC name of 1-hexyl-4-[3-(trifluoromethyl)phenyl]piperazine?
The IUPAC name of 1-hexyl-4-[3-(trifluoromethyl)phenyl]piperazine (CID 3317565) is 1-hexyl-4-[3-(trifluoromethyl)phenyl]piperazine.
What is the SMILES notation for 1-hexyl-4-[3-(trifluoromethyl)phenyl]piperazine?
The canonical SMILES for 1-hexyl-4-[3-(trifluoromethyl)phenyl]piperazine is CCCCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of 1-hexyl-4-[3-(trifluoromethyl)phenyl]piperazine?
The InChIKey is XFJMYVIQQRIHKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25F3N2/c1-2-3-4-5-9-21-10-12-22(13-11-21)16-8-6-7-15(14-16)17(18,19)20/h6-8,14H,2-5,9-13H2,1H3.
What are the key properties of 1-hexyl-4-[3-(trifluoromethyl)phenyl]piperazine?
1-hexyl-4-[3-(trifluoromethyl)phenyl]piperazine has a molecular weight of 314.40 g/mol, XLogP of 4.41, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexyl-4-[3-(trifluoromethyl)phenyl]piperazine is sourced from PubChem (CID 3317565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).