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

C19H35F3N2O — CID 170569491

IUPAC4-[4-(4-methoxycyclohexyl)butyl]-1-propan-2-yl-2-(trifluoromethyl)piperazine
SMILESCOC1CCC(CCCCN2CCN(C(C)C)C(C(F)(F)F)C2)CC1
InChIInChI=1S/C19H35F3N2O/c1-15(2)24-13-12-23(14-18(24)19(20,21)22)11-5-4-6-16-7-9-17(25-3)10-8-16/h15-18H,4-14H2,1-3H3
InChIKeyJNBISXVBUYAETJ-UHFFFAOYSA-N
MW364.50 g/mol
LogP4.32
Rot. Bonds7

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

4-[4-(4-methoxycyclohexyl)butyl]-1-propan-2-yl-2-(trifluoromethyl)piperazine (PubChem CID 170569491) has the molecular formula C19H35F3N2O and a molecular weight of 364.50 g/mol. Its IUPAC name is 4-[4-(4-methoxycyclohexyl)butyl]-1-propan-2-yl-2-(trifluoromethyl)piperazine.

Molecular Properties

Compound Name4-[4-(4-methoxycyclohexyl)butyl]-1-propan-2-yl-2-(trifluoromethyl)piperazine
PubChem CID170569491
Molecular FormulaC19H35F3N2O
Molecular Weight364.50 g/mol
Exact Mass364.27
IUPAC Name4-[4-(4-methoxycyclohexyl)butyl]-1-propan-2-yl-2-(trifluoromethyl)piperazine
SMILESCOC1CCC(CCCCN2CCN(C(C)C)C(C(F)(F)F)C2)CC1
InChIInChI=1S/C19H35F3N2O/c1-15(2)24-13-12-23(14-18(24)19(20,21)22)11-5-4-6-16-7-9-17(25-3)10-8-16/h15-18H,4-14H2,1-3H3
InChIKeyJNBISXVBUYAETJ-UHFFFAOYSA-N
XLogP4.32
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.50
LogP ≤ 54.32
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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Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-methoxycyclohexyl)butyl]-1-propan-2-yl-2-(trifluoromethyl)piperazine?
The IUPAC name of 4-[4-(4-methoxycyclohexyl)butyl]-1-propan-2-yl-2-(trifluoromethyl)piperazine (CID 170569491) is 4-[4-(4-methoxycyclohexyl)butyl]-1-propan-2-yl-2-(trifluoromethyl)piperazine.
What is the SMILES notation for 4-[4-(4-methoxycyclohexyl)butyl]-1-propan-2-yl-2-(trifluoromethyl)piperazine?
The canonical SMILES for 4-[4-(4-methoxycyclohexyl)butyl]-1-propan-2-yl-2-(trifluoromethyl)piperazine is COC1CCC(CCCCN2CCN(C(C)C)C(C(F)(F)F)C2)CC1.
What is the InChIKey of 4-[4-(4-methoxycyclohexyl)butyl]-1-propan-2-yl-2-(trifluoromethyl)piperazine?
The InChIKey is JNBISXVBUYAETJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H35F3N2O/c1-15(2)24-13-12-23(14-18(24)19(20,21)22)11-5-4-6-16-7-9-17(25-3)10-8-16/h15-18H,4-14H2,1-3H3.
What are the key properties of 4-[4-(4-methoxycyclohexyl)butyl]-1-propan-2-yl-2-(trifluoromethyl)piperazine?
4-[4-(4-methoxycyclohexyl)butyl]-1-propan-2-yl-2-(trifluoromethyl)piperazine has a molecular weight of 364.50 g/mol, XLogP of 4.32, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-methoxycyclohexyl)butyl]-1-propan-2-yl-2-(trifluoromethyl)piperazine is sourced from PubChem (CID 170569491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).