1-pentyl-4-[4-(trifluoromethoxy)phenyl]piperazine

C16H23F3N2O — CID 90698540

IUPAC1-pentyl-4-[4-(trifluoromethoxy)phenyl]piperazine
SMILESCCCCCN1CCN(c2ccc(OC(F)(F)F)cc2)CC1
InChIInChI=1S/C16H23F3N2O/c1-2-3-4-9-20-10-12-21(13-11-20)14-5-7-15(8-6-14)22-16(17,18)19/h5-8H,2-4,9-13H2,1H3
InChIKeyYHAKQRLWMWJJTB-UHFFFAOYSA-N
MW316.37 g/mol
LogP3.90
Rot. Bonds6

About 1-pentyl-4-[4-(trifluoromethoxy)phenyl]piperazine

1-pentyl-4-[4-(trifluoromethoxy)phenyl]piperazine (PubChem CID 90698540) has the molecular formula C16H23F3N2O and a molecular weight of 316.37 g/mol. Its IUPAC name is 1-pentyl-4-[4-(trifluoromethoxy)phenyl]piperazine.

Molecular Properties

Compound Name1-pentyl-4-[4-(trifluoromethoxy)phenyl]piperazine
PubChem CID90698540
Molecular FormulaC16H23F3N2O
Molecular Weight316.37 g/mol
Exact Mass316.18
IUPAC Name1-pentyl-4-[4-(trifluoromethoxy)phenyl]piperazine
SMILESCCCCCN1CCN(c2ccc(OC(F)(F)F)cc2)CC1
InChIInChI=1S/C16H23F3N2O/c1-2-3-4-9-20-10-12-21(13-11-20)14-5-7-15(8-6-14)22-16(17,18)19/h5-8H,2-4,9-13H2,1H3
InChIKeyYHAKQRLWMWJJTB-UHFFFAOYSA-N
XLogP3.90
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.37
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-(4-hexylpiperazin-1-yl)benzoic acid
CID 167523734
[4-(trifluoromethoxy)phenyl]methyl 4-pentylpiperazine-1-carboxylate
CID 90968325
1-(4-pentylpiperazin-1-yl)-3-[4-(trifluoromethoxy)phenyl]urea
CID 70829829
1-butyl-4-[4-propan-2-yl-3-(trifluoromethoxy)phenyl]piperazine;ethane
CID 176934535
[4-(trifluoromethoxy)phenyl]methyl 4-butylpiperazine-1-carboxylate
CID 90755810
4-(4-pentyl-1,4-diazepan-1-yl)aniline
CID 28809134
1-(4-methoxyphenyl)-4-propylpiperazine
CID 12854846
1-hexyl-4-[3-(trifluoromethyl)phenyl]piperazine
CID 3317565
6-[4-(4-methoxyphenyl)piperazin-1-yl]hexan-3-ol
CID 106802258
ethyl 4-[4-(4-octoxyphenyl)piperazin-1-yl]butanoate
CID 118389815
4-[4-(4-methylphenyl)piperazin-1-yl]-1-[4-[4-(trifluoromethoxy)anilino]piperidin-1-yl]butane-1-thione
CID 58576390
N-ethyl-3-[4-(4-methylphenyl)piperazin-1-yl]-N-[[3-[4-(trifluoromethoxy)phenyl]-1,2-oxazol-5-yl]methyl]propan-1-amine
CID 142679599

Frequently Asked Questions

What is the IUPAC name of 1-pentyl-4-[4-(trifluoromethoxy)phenyl]piperazine?
The IUPAC name of 1-pentyl-4-[4-(trifluoromethoxy)phenyl]piperazine (CID 90698540) is 1-pentyl-4-[4-(trifluoromethoxy)phenyl]piperazine.
What is the SMILES notation for 1-pentyl-4-[4-(trifluoromethoxy)phenyl]piperazine?
The canonical SMILES for 1-pentyl-4-[4-(trifluoromethoxy)phenyl]piperazine is CCCCCN1CCN(c2ccc(OC(F)(F)F)cc2)CC1.
What is the InChIKey of 1-pentyl-4-[4-(trifluoromethoxy)phenyl]piperazine?
The InChIKey is YHAKQRLWMWJJTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23F3N2O/c1-2-3-4-9-20-10-12-21(13-11-20)14-5-7-15(8-6-14)22-16(17,18)19/h5-8H,2-4,9-13H2,1H3.
What are the key properties of 1-pentyl-4-[4-(trifluoromethoxy)phenyl]piperazine?
1-pentyl-4-[4-(trifluoromethoxy)phenyl]piperazine has a molecular weight of 316.37 g/mol, XLogP of 3.90, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pentyl-4-[4-(trifluoromethoxy)phenyl]piperazine is sourced from PubChem (CID 90698540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).