1-[4-(4-methoxycyclohexyl)butyl]-4-methyl-2-(trifluoromethyl)piperazine

C17H31F3N2O — CID 175626820

IUPAC1-[4-(4-methoxycyclohexyl)butyl]-4-methyl-2-(trifluoromethyl)piperazine
SMILESCOC1CCC(CCCCN2CCN(C)CC2C(F)(F)F)CC1
InChIInChI=1S/C17H31F3N2O/c1-21-11-12-22(16(13-21)17(18,19)20)10-4-3-5-14-6-8-15(23-2)9-7-14/h14-16H,3-13H2,1-2H3
InChIKeyAKIJDSDIWHAJLD-UHFFFAOYSA-N
MW336.44 g/mol
LogP3.54
Rot. Bonds6

About 1-[4-(4-methoxycyclohexyl)butyl]-4-methyl-2-(trifluoromethyl)piperazine

1-[4-(4-methoxycyclohexyl)butyl]-4-methyl-2-(trifluoromethyl)piperazine (PubChem CID 175626820) has the molecular formula C17H31F3N2O and a molecular weight of 336.44 g/mol. Its IUPAC name is 1-[4-(4-methoxycyclohexyl)butyl]-4-methyl-2-(trifluoromethyl)piperazine.

Molecular Properties

Compound Name1-[4-(4-methoxycyclohexyl)butyl]-4-methyl-2-(trifluoromethyl)piperazine
PubChem CID175626820
Molecular FormulaC17H31F3N2O
Molecular Weight336.44 g/mol
Exact Mass336.24
IUPAC Name1-[4-(4-methoxycyclohexyl)butyl]-4-methyl-2-(trifluoromethyl)piperazine
SMILESCOC1CCC(CCCCN2CCN(C)CC2C(F)(F)F)CC1
InChIInChI=1S/C17H31F3N2O/c1-21-11-12-22(16(13-21)17(18,19)20)10-4-3-5-14-6-8-15(23-2)9-7-14/h14-16H,3-13H2,1-2H3
InChIKeyAKIJDSDIWHAJLD-UHFFFAOYSA-N
XLogP3.54
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-4-propan-2-yl-1-[3-(4-propan-2-yloxycyclohexyl)propyl]-2-(trifluoromethyl)piperazine
CID 170372986
(2R)-1-[4-(4-methoxycyclohexyl)butyl]-2-methyl-4-propan-2-ylpiperazine
CID 175636165
1-[3-(4-methoxycyclohexyl)propyl]-4-methylpiperazine
CID 170569555
1-[4-(4-methoxycyclohexyl)butyl]-3-methylpyrrolidine
CID 175626996
(2S)-1-propan-2-yl-4-[4-(4-propan-2-yloxycyclohexyl)butyl]-2-(trifluoromethyl)piperazine
CID 170372801
(2S)-2-methyl-4-propan-2-yl-1-[4-(4-propan-2-yloxycyclohexyl)butyl]piperazine
CID 170372476
1,4-dimethyl-2-(trifluoromethyl)piperazine
CID 89212727
1-[(Z)-hex-4-enyl]-4-[2-(4-methoxycyclohexyl)ethyl]cyclohexane
CID 67806063
1-methoxy-4-(3-methylbutyl)cyclohexane
CID 167069345
4-(4-methoxycyclohexyl)butyl 2-methylprop-2-enoate
CID 139896779
4-methyl-2-(trifluoromethyl)piperazine-1-carbaldehyde
CID 144814331
1-methyl-4-[(2R)-2-methyl-4-(4-propan-2-yloxycyclohexyl)butyl]piperazine
CID 175636197

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-methoxycyclohexyl)butyl]-4-methyl-2-(trifluoromethyl)piperazine?
The IUPAC name of 1-[4-(4-methoxycyclohexyl)butyl]-4-methyl-2-(trifluoromethyl)piperazine (CID 175626820) is 1-[4-(4-methoxycyclohexyl)butyl]-4-methyl-2-(trifluoromethyl)piperazine.
What is the SMILES notation for 1-[4-(4-methoxycyclohexyl)butyl]-4-methyl-2-(trifluoromethyl)piperazine?
The canonical SMILES for 1-[4-(4-methoxycyclohexyl)butyl]-4-methyl-2-(trifluoromethyl)piperazine is COC1CCC(CCCCN2CCN(C)CC2C(F)(F)F)CC1.
What is the InChIKey of 1-[4-(4-methoxycyclohexyl)butyl]-4-methyl-2-(trifluoromethyl)piperazine?
The InChIKey is AKIJDSDIWHAJLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31F3N2O/c1-21-11-12-22(16(13-21)17(18,19)20)10-4-3-5-14-6-8-15(23-2)9-7-14/h14-16H,3-13H2,1-2H3.
What are the key properties of 1-[4-(4-methoxycyclohexyl)butyl]-4-methyl-2-(trifluoromethyl)piperazine?
1-[4-(4-methoxycyclohexyl)butyl]-4-methyl-2-(trifluoromethyl)piperazine has a molecular weight of 336.44 g/mol, XLogP of 3.54, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-methoxycyclohexyl)butyl]-4-methyl-2-(trifluoromethyl)piperazine is sourced from PubChem (CID 175626820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).