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

C21H41F3N2O — CID 170569490

IUPACethane;4-[4-(4-methoxycyclohexyl)butyl]-1-propan-2-yl-2-(trifluoromethyl)piperazine
SMILESCC.COC1CCC(CCCCN2CCN(C(C)C)C(C(F)(F)F)C2)CC1
InChIInChI=1S/C19H35F3N2O.C2H6/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;1-2/h15-18H,4-14H2,1-3H3;1-2H3
InChIKeyWGOJEHGXEHQZNY-UHFFFAOYSA-N
MW394.57 g/mol
LogP5.34
Rot. Bonds7

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

ethane;4-[4-(4-methoxycyclohexyl)butyl]-1-propan-2-yl-2-(trifluoromethyl)piperazine (PubChem CID 170569490) has the molecular formula C21H41F3N2O and a molecular weight of 394.57 g/mol. Its IUPAC name is ethane;4-[4-(4-methoxycyclohexyl)butyl]-1-propan-2-yl-2-(trifluoromethyl)piperazine.

Molecular Properties

Compound Nameethane;4-[4-(4-methoxycyclohexyl)butyl]-1-propan-2-yl-2-(trifluoromethyl)piperazine
PubChem CID170569490
Molecular FormulaC21H41F3N2O
Molecular Weight394.57 g/mol
Exact Mass394.32
IUPAC Nameethane;4-[4-(4-methoxycyclohexyl)butyl]-1-propan-2-yl-2-(trifluoromethyl)piperazine
SMILESCC.COC1CCC(CCCCN2CCN(C(C)C)C(C(F)(F)F)C2)CC1
InChIInChI=1S/C19H35F3N2O.C2H6/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;1-2/h15-18H,4-14H2,1-3H3;1-2H3
InChIKeyWGOJEHGXEHQZNY-UHFFFAOYSA-N
XLogP5.34
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.57
LogP ≤ 55.34
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 ethane;4-[4-(4-methoxycyclohexyl)butyl]-1-propan-2-yl-2-(trifluoromethyl)piperazine?
The IUPAC name of ethane;4-[4-(4-methoxycyclohexyl)butyl]-1-propan-2-yl-2-(trifluoromethyl)piperazine (CID 170569490) is ethane;4-[4-(4-methoxycyclohexyl)butyl]-1-propan-2-yl-2-(trifluoromethyl)piperazine.
What is the SMILES notation for ethane;4-[4-(4-methoxycyclohexyl)butyl]-1-propan-2-yl-2-(trifluoromethyl)piperazine?
The canonical SMILES for ethane;4-[4-(4-methoxycyclohexyl)butyl]-1-propan-2-yl-2-(trifluoromethyl)piperazine is CC.COC1CCC(CCCCN2CCN(C(C)C)C(C(F)(F)F)C2)CC1.
What is the InChIKey of ethane;4-[4-(4-methoxycyclohexyl)butyl]-1-propan-2-yl-2-(trifluoromethyl)piperazine?
The InChIKey is WGOJEHGXEHQZNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H35F3N2O.C2H6/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;1-2/h15-18H,4-14H2,1-3H3;1-2H3.
What are the key properties of ethane;4-[4-(4-methoxycyclohexyl)butyl]-1-propan-2-yl-2-(trifluoromethyl)piperazine?
ethane;4-[4-(4-methoxycyclohexyl)butyl]-1-propan-2-yl-2-(trifluoromethyl)piperazine has a molecular weight of 394.57 g/mol, XLogP of 5.34, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-[4-(4-methoxycyclohexyl)butyl]-1-propan-2-yl-2-(trifluoromethyl)piperazine is sourced from PubChem (CID 170569490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).