butane;ethane;1-methyl-4-(trifluoromethoxymethyl)benzene;4-[2-[4-[(3E)-5-methyl-4-(trifluoromethyl)hepta-1,3-dien-2-yl]piperidin-1-yl]ethyl]morpholine

C35H58F6N2O2 — CID 176922196

IUPACbutane;ethane;1-methyl-4-(trifluoromethoxymethyl)benzene;4-[2-[4-[(3E)-5-methyl-4-(trifluoromethyl)hepta-1,3-dien-2-yl]piperidin-1-yl]ethyl]morpholine
SMILESC=C(/C=C(\C(C)CC)C(F)(F)F)C1CCN(CCN2CCOCC2)CC1.CC.CCCC.Cc1ccc(COC(F)(F)F)cc1
InChIInChI=1S/C20H33F3N2O.C9H9F3O.C4H10.C2H6/c1-4-16(2)19(20(21,22)23)15-17(3)18-5-7-24(8-6-18)9-10-25-11-13-26-14-12-25;1-7-2-4-8(5-3-7)6-13-9(10,11)12;1-3-4-2;1-2/h15-16,18H,3-14H2,1-2H3;2-5H,6H2,1H3;3-4H2,1-2H3;1-2H3/b19-15+;;;
InChIKeyHTNVCVPZMNDXHX-OSPSBOFQSA-N
MW652.85 g/mol
LogP9.99
Rot. Bonds10

About butane;ethane;1-methyl-4-(trifluoromethoxymethyl)benzene;4-[2-[4-[(3E)-5-methyl-4-(trifluoromethyl)hepta-1,3-dien-2-yl]piperidin-1-yl]ethyl]morpholine

butane;ethane;1-methyl-4-(trifluoromethoxymethyl)benzene;4-[2-[4-[(3E)-5-methyl-4-(trifluoromethyl)hepta-1,3-dien-2-yl]piperidin-1-yl]ethyl]morpholine (PubChem CID 176922196) has the molecular formula C35H58F6N2O2 and a molecular weight of 652.85 g/mol. Its IUPAC name is butane;ethane;1-methyl-4-(trifluoromethoxymethyl)benzene;4-[2-[4-[(3E)-5-methyl-4-(trifluoromethyl)hepta-1,3-dien-2-yl]piperidin-1-yl]ethyl]morpholine.

Molecular Properties

Compound Namebutane;ethane;1-methyl-4-(trifluoromethoxymethyl)benzene;4-[2-[4-[(3E)-5-methyl-4-(trifluoromethyl)hepta-1,3-dien-2-yl]piperidin-1-yl]ethyl]morpholine
PubChem CID176922196
Molecular FormulaC35H58F6N2O2
Molecular Weight652.85 g/mol
Exact Mass652.44
IUPAC Namebutane;ethane;1-methyl-4-(trifluoromethoxymethyl)benzene;4-[2-[4-[(3E)-5-methyl-4-(trifluoromethyl)hepta-1,3-dien-2-yl]piperidin-1-yl]ethyl]morpholine
SMILESC=C(/C=C(\C(C)CC)C(F)(F)F)C1CCN(CCN2CCOCC2)CC1.CC.CCCC.Cc1ccc(COC(F)(F)F)cc1
InChIInChI=1S/C20H33F3N2O.C9H9F3O.C4H10.C2H6/c1-4-16(2)19(20(21,22)23)15-17(3)18-5-7-24(8-6-18)9-10-25-11-13-26-14-12-25;1-7-2-4-8(5-3-7)6-13-9(10,11)12;1-3-4-2;1-2/h15-16,18H,3-14H2,1-2H3;2-5H,6H2,1H3;3-4H2,1-2H3;1-2H3/b19-15+;;;
InChIKeyHTNVCVPZMNDXHX-OSPSBOFQSA-N
XLogP9.99
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.85
LogP ≤ 59.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butane;ethane;1-methyl-4-(trifluoromethoxymethyl)benzene;4-[2-[4-[(3E)-5-methyl-4-(trifluoromethyl)hepta-1,3-dien-2-yl]piperidin-1-yl]ethyl]morpholine?
The IUPAC name of butane;ethane;1-methyl-4-(trifluoromethoxymethyl)benzene;4-[2-[4-[(3E)-5-methyl-4-(trifluoromethyl)hepta-1,3-dien-2-yl]piperidin-1-yl]ethyl]morpholine (CID 176922196) is butane;ethane;1-methyl-4-(trifluoromethoxymethyl)benzene;4-[2-[4-[(3E)-5-methyl-4-(trifluoromethyl)hepta-1,3-dien-2-yl]piperidin-1-yl]ethyl]morpholine.
What is the SMILES notation for butane;ethane;1-methyl-4-(trifluoromethoxymethyl)benzene;4-[2-[4-[(3E)-5-methyl-4-(trifluoromethyl)hepta-1,3-dien-2-yl]piperidin-1-yl]ethyl]morpholine?
The canonical SMILES for butane;ethane;1-methyl-4-(trifluoromethoxymethyl)benzene;4-[2-[4-[(3E)-5-methyl-4-(trifluoromethyl)hepta-1,3-dien-2-yl]piperidin-1-yl]ethyl]morpholine is C=C(/C=C(\C(C)CC)C(F)(F)F)C1CCN(CCN2CCOCC2)CC1.CC.CCCC.Cc1ccc(COC(F)(F)F)cc1.
What is the InChIKey of butane;ethane;1-methyl-4-(trifluoromethoxymethyl)benzene;4-[2-[4-[(3E)-5-methyl-4-(trifluoromethyl)hepta-1,3-dien-2-yl]piperidin-1-yl]ethyl]morpholine?
The InChIKey is HTNVCVPZMNDXHX-OSPSBOFQSA-N. The full InChI is InChI=1S/C20H33F3N2O.C9H9F3O.C4H10.C2H6/c1-4-16(2)19(20(21,22)23)15-17(3)18-5-7-24(8-6-18)9-10-25-11-13-26-14-12-25;1-7-2-4-8(5-3-7)6-13-9(10,11)12;1-3-4-2;1-2/h15-16,18H,3-14H2,1-2H3;2-5H,6H2,1H3;3-4H2,1-2H3;1-2H3/b19-15+;;;.
What are the key properties of butane;ethane;1-methyl-4-(trifluoromethoxymethyl)benzene;4-[2-[4-[(3E)-5-methyl-4-(trifluoromethyl)hepta-1,3-dien-2-yl]piperidin-1-yl]ethyl]morpholine?
butane;ethane;1-methyl-4-(trifluoromethoxymethyl)benzene;4-[2-[4-[(3E)-5-methyl-4-(trifluoromethyl)hepta-1,3-dien-2-yl]piperidin-1-yl]ethyl]morpholine has a molecular weight of 652.85 g/mol, XLogP of 9.99, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butane;ethane;1-methyl-4-(trifluoromethoxymethyl)benzene;4-[2-[4-[(3E)-5-methyl-4-(trifluoromethyl)hepta-1,3-dien-2-yl]piperidin-1-yl]ethyl]morpholine is sourced from PubChem (CID 176922196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).