1-methyl-4-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]piperazine;1-methyl-4-[[4-methyl-2-(trifluoromethyl)phenyl]methyl]piperazine;1-methyl-3-propan-2-ylbenzene;1-methyl-3-(trifluoromethoxy)benzene;1-methyl-3-(trifluoromethyl)benzene;4-[[4-methyl-2-(trifluoromethyl)phenyl]methyl]morpholine;1-[[4-methyl-2-(trifluoromethyl)phenyl]methyl]piperazine;3-methyl-5-(trifluoromethyl)pyridine;N,N,3-trimethyl-5-(trifluoromethyl)aniline
C97H117F24N9O2 — CID 159483916
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC1-methyl-4-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]piperazine;1-methyl-4-[[4-methyl-2-(trifluoromethyl)phenyl]methyl]piperazine;1-methyl-3-propan-2-ylbenzene;1-methyl-3-(trifluoromethoxy)benzene;1-methyl-3-(trifluoromethyl)benzene;4-[[4-methyl-2-(trifluoromethyl)phenyl]methyl]morpholine;1-[[4-methyl-2-(trifluoromethyl)phenyl]methyl]piperazine;3-methyl-5-(trifluoromethyl)pyridine;N,N,3-trimethyl-5-(trifluoromethyl)aniline
SMILESCc1cc(CN2CCN(C)CC2)cc(C(F)(F)F)c1.Cc1cc(N(C)C)cc(C(F)(F)F)c1.Cc1ccc(CN2CCN(C)CC2)c(C(F)(F)F)c1.Cc1ccc(CN2CCNCC2)c(C(F)(F)F)c1.Cc1ccc(CN2CCOCC2)c(C(F)(F)F)c1.Cc1cccc(C(C)C)c1.Cc1cccc(C(F)(F)F)c1.Cc1cccc(OC(F)(F)F)c1.Cc1cncc(C(F)(F)F)c1
InChIInChI=1S/2C14H19F3N2.C13H17F3N2.C13H16F3NO.C10H12F3N.C10H14.C8H7F3O.C8H7F3.C7H6F3N/c1-11-7-12(9-13(8-11)14(15,16)17)10-19-5-3-18(2)4-6-19;1-11-3-4-12(13(9-11)14(15,16)17)10-19-7-5-18(2)6-8-19;1-10-2-3-11(12(8-10)13(14,15)16)9-18-6-4-17-5-7-18;1-10-2-3-11(12(8-10)13(14,15)16)9-17-4-6-18-7-5-17;1-7-4-8(10(11,12)13)6-9(5-7)14(2)3;1-8(2)10-6-4-5-9(3)7-10;1-6-3-2-4-7(5-6)12-8(9,10)11;1-6-3-2-4-7(5-6)8(9,10)11;1-5-2-6(4-11-3-5)7(8,9)10/h7-9H,3-6,10H2,1-2H3;3-4,9H,5-8,10H2,1-2H3;2-3,8,17H,4-7,9H2,1H3;2-3,8H,4-7,9H2,1H3;4-6H,1-3H3;4-8H,1-3H3;2-5H,1H3;2-5H,1H3;2-4H,1H3
InChIKeyLXIOZIBNCQYJDD-UHFFFAOYSA-N
MW1897.02 g/mol
LogP25.30
Rot. Bonds11
About 1-methyl-4-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]piperazine;1-methyl-4-[[4-methyl-2-(trifluoromethyl)phenyl]methyl]piperazine;1-methyl-3-propan-2-ylbenzene;1-methyl-3-(trifluoromethoxy)benzene;1-methyl-3-(trifluoromethyl)benzene;4-[[4-methyl-2-(trifluoromethyl)phenyl]methyl]morpholine;1-[[4-methyl-2-(trifluoromethyl)phenyl]methyl]piperazine;3-methyl-5-(trifluoromethyl)pyridine;N,N,3-trimethyl-5-(trifluoromethyl)aniline
1-methyl-4-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]piperazine;1-methyl-4-[[4-methyl-2-(trifluoromethyl)phenyl]methyl]piperazine;1-methyl-3-propan-2-ylbenzene;1-methyl-3-(trifluoromethoxy)benzene;1-methyl-3-(trifluoromethyl)benzene;4-[[4-methyl-2-(trifluoromethyl)phenyl]methyl]morpholine;1-[[4-methyl-2-(trifluoromethyl)phenyl]methyl]piperazine;3-methyl-5-(trifluoromethyl)pyridine;N,N,3-trimethyl-5-(trifluoromethyl)aniline (PubChem CID 159483916) has the molecular formula C97H117F24N9O2 and a molecular weight of 1897.02 g/mol. Its IUPAC name is 1-methyl-4-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]piperazine;1-methyl-4-[[4-methyl-2-(trifluoromethyl)phenyl]methyl]piperazine;1-methyl-3-propan-2-ylbenzene;1-methyl-3-(trifluoromethoxy)benzene;1-methyl-3-(trifluoromethyl)benzene;4-[[4-methyl-2-(trifluoromethyl)phenyl]methyl]morpholine;1-[[4-methyl-2-(trifluoromethyl)phenyl]methyl]piperazine;3-methyl-5-(trifluoromethyl)pyridine;N,N,3-trimethyl-5-(trifluoromethyl)aniline.
Molecular Properties
| Compound Name | 1-methyl-4-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]piperazine;1-methyl-4-[[4-methyl-2-(trifluoromethyl)phenyl]methyl]piperazine;1-methyl-3-propan-2-ylbenzene;1-methyl-3-(trifluoromethoxy)benzene;1-methyl-3-(trifluoromethyl)benzene;4-[[4-methyl-2-(trifluoromethyl)phenyl]methyl]morpholine;1-[[4-methyl-2-(trifluoromethyl)phenyl]methyl]piperazine;3-methyl-5-(trifluoromethyl)pyridine;N,N,3-trimethyl-5-(trifluoromethyl)aniline |
|---|---|
| PubChem CID | 159483916 |
| Molecular Formula | C97H117F24N9O2 |
| Molecular Weight | 1897.02 g/mol |
| Exact Mass | 1895.89 |
| IUPAC Name | 1-methyl-4-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]piperazine;1-methyl-4-[[4-methyl-2-(trifluoromethyl)phenyl]methyl]piperazine;1-methyl-3-propan-2-ylbenzene;1-methyl-3-(trifluoromethoxy)benzene;1-methyl-3-(trifluoromethyl)benzene;4-[[4-methyl-2-(trifluoromethyl)phenyl]methyl]morpholine;1-[[4-methyl-2-(trifluoromethyl)phenyl]methyl]piperazine;3-methyl-5-(trifluoromethyl)pyridine;N,N,3-trimethyl-5-(trifluoromethyl)aniline |
| SMILES | Cc1cc(CN2CCN(C)CC2)cc(C(F)(F)F)c1.Cc1cc(N(C)C)cc(C(F)(F)F)c1.Cc1ccc(CN2CCN(C)CC2)c(C(F)(F)F)c1.Cc1ccc(CN2CCNCC2)c(C(F)(F)F)c1.Cc1ccc(CN2CCOCC2)c(C(F)(F)F)c1.Cc1cccc(C(C)C)c1.Cc1cccc(C(F)(F)F)c1.Cc1cccc(OC(F)(F)F)c1.Cc1cncc(C(F)(F)F)c1 |
| InChI | InChI=1S/2C14H19F3N2.C13H17F3N2.C13H16F3NO.C10H12F3N.C10H14.C8H7F3O.C8H7F3.C7H6F3N/c1-11-7-12(9-13(8-11)14(15,16)17)10-19-5-3-18(2)4-6-19;1-11-3-4-12(13(9-11)14(15,16)17)10-19-7-5-18(2)6-8-19;1-10-2-3-11(12(8-10)13(14,15)16)9-18-6-4-17-5-7-18;1-10-2-3-11(12(8-10)13(14,15)16)9-17-4-6-18-7-5-17;1-7-4-8(10(11,12)13)6-9(5-7)14(2)3;1-8(2)10-6-4-5-9(3)7-10;1-6-3-2-4-7(5-6)12-8(9,10)11;1-6-3-2-4-7(5-6)8(9,10)11;1-5-2-6(4-11-3-5)7(8,9)10/h7-9H,3-6,10H2,1-2H3;3-4,9H,5-8,10H2,1-2H3;2-3,8,17H,4-7,9H2,1H3;2-3,8H,4-7,9H2,1H3;4-6H,1-3H3;4-8H,1-3H3;2-5H,1H3;2-5H,1H3;2-4H,1H3 |
| InChIKey | LXIOZIBNCQYJDD-UHFFFAOYSA-N |
| XLogP | 25.30 |
| TPSA | 66.06 Ų |
| H-Bond Donors | 1 |
| H-Bond Acceptors | 11 |
| Rotatable Bonds | 11 |
| Heavy Atoms | 132 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1897.02 |
| LogP ≤ 5 | 25.30 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 11 |
Frequently Asked Questions
What is the IUPAC name of 1-methyl-4-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]piperazine;1-methyl-4-[[4-methyl-2-(trifluoromethyl)phenyl]methyl]piperazine;1-methyl-3-propan-2-ylbenzene;1-methyl-3-(trifluoromethoxy)benzene;1-methyl-3-(trifluoromethyl)benzene;4-[[4-methyl-2-(trifluoromethyl)phenyl]methyl]morpholine;1-[[4-methyl-2-(trifluoromethyl)phenyl]methyl]piperazine;3-methyl-5-(trifluoromethyl)pyridine;N,N,3-trimethyl-5-(trifluoromethyl)aniline?
The IUPAC name of 1-methyl-4-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]piperazine;1-methyl-4-[[4-methyl-2-(trifluoromethyl)phenyl]methyl]piperazine;1-methyl-3-propan-2-ylbenzene;1-methyl-3-(trifluoromethoxy)benzene;1-methyl-3-(trifluoromethyl)benzene;4-[[4-methyl-2-(trifluoromethyl)phenyl]methyl]morpholine;1-[[4-methyl-2-(trifluoromethyl)phenyl]methyl]piperazine;3-methyl-5-(trifluoromethyl)pyridine;N,N,3-trimethyl-5-(trifluoromethyl)aniline (CID 159483916) is 1-methyl-4-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]piperazine;1-methyl-4-[[4-methyl-2-(trifluoromethyl)phenyl]methyl]piperazine;1-methyl-3-propan-2-ylbenzene;1-methyl-3-(trifluoromethoxy)benzene;1-methyl-3-(trifluoromethyl)benzene;4-[[4-methyl-2-(trifluoromethyl)phenyl]methyl]morpholine;1-[[4-methyl-2-(trifluoromethyl)phenyl]methyl]piperazine;3-methyl-5-(trifluoromethyl)pyridine;N,N,3-trimethyl-5-(trifluoromethyl)aniline.
What is the SMILES notation for 1-methyl-4-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]piperazine;1-methyl-4-[[4-methyl-2-(trifluoromethyl)phenyl]methyl]piperazine;1-methyl-3-propan-2-ylbenzene;1-methyl-3-(trifluoromethoxy)benzene;1-methyl-3-(trifluoromethyl)benzene;4-[[4-methyl-2-(trifluoromethyl)phenyl]methyl]morpholine;1-[[4-methyl-2-(trifluoromethyl)phenyl]methyl]piperazine;3-methyl-5-(trifluoromethyl)pyridine;N,N,3-trimethyl-5-(trifluoromethyl)aniline?
The canonical SMILES for 1-methyl-4-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]piperazine;1-methyl-4-[[4-methyl-2-(trifluoromethyl)phenyl]methyl]piperazine;1-methyl-3-propan-2-ylbenzene;1-methyl-3-(trifluoromethoxy)benzene;1-methyl-3-(trifluoromethyl)benzene;4-[[4-methyl-2-(trifluoromethyl)phenyl]methyl]morpholine;1-[[4-methyl-2-(trifluoromethyl)phenyl]methyl]piperazine;3-methyl-5-(trifluoromethyl)pyridine;N,N,3-trimethyl-5-(trifluoromethyl)aniline is Cc1cc(CN2CCN(C)CC2)cc(C(F)(F)F)c1.Cc1cc(N(C)C)cc(C(F)(F)F)c1.Cc1ccc(CN2CCN(C)CC2)c(C(F)(F)F)c1.Cc1ccc(CN2CCNCC2)c(C(F)(F)F)c1.Cc1ccc(CN2CCOCC2)c(C(F)(F)F)c1.Cc1cccc(C(C)C)c1.Cc1cccc(C(F)(F)F)c1.Cc1cccc(OC(F)(F)F)c1.Cc1cncc(C(F)(F)F)c1.
What is the InChIKey of 1-methyl-4-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]piperazine;1-methyl-4-[[4-methyl-2-(trifluoromethyl)phenyl]methyl]piperazine;1-methyl-3-propan-2-ylbenzene;1-methyl-3-(trifluoromethoxy)benzene;1-methyl-3-(trifluoromethyl)benzene;4-[[4-methyl-2-(trifluoromethyl)phenyl]methyl]morpholine;1-[[4-methyl-2-(trifluoromethyl)phenyl]methyl]piperazine;3-methyl-5-(trifluoromethyl)pyridine;N,N,3-trimethyl-5-(trifluoromethyl)aniline?
The InChIKey is LXIOZIBNCQYJDD-UHFFFAOYSA-N. The full InChI is InChI=1S/2C14H19F3N2.C13H17F3N2.C13H16F3NO.C10H12F3N.C10H14.C8H7F3O.C8H7F3.C7H6F3N/c1-11-7-12(9-13(8-11)14(15,16)17)10-19-5-3-18(2)4-6-19;1-11-3-4-12(13(9-11)14(15,16)17)10-19-7-5-18(2)6-8-19;1-10-2-3-11(12(8-10)13(14,15)16)9-18-6-4-17-5-7-18;1-10-2-3-11(12(8-10)13(14,15)16)9-17-4-6-18-7-5-17;1-7-4-8(10(11,12)13)6-9(5-7)14(2)3;1-8(2)10-6-4-5-9(3)7-10;1-6-3-2-4-7(5-6)12-8(9,10)11;1-6-3-2-4-7(5-6)8(9,10)11;1-5-2-6(4-11-3-5)7(8,9)10/h7-9H,3-6,10H2,1-2H3;3-4,9H,5-8,10H2,1-2H3;2-3,8,17H,4-7,9H2,1H3;2-3,8H,4-7,9H2,1H3;4-6H,1-3H3;4-8H,1-3H3;2-5H,1H3;2-5H,1H3;2-4H,1H3.
What are the key properties of 1-methyl-4-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]piperazine;1-methyl-4-[[4-methyl-2-(trifluoromethyl)phenyl]methyl]piperazine;1-methyl-3-propan-2-ylbenzene;1-methyl-3-(trifluoromethoxy)benzene;1-methyl-3-(trifluoromethyl)benzene;4-[[4-methyl-2-(trifluoromethyl)phenyl]methyl]morpholine;1-[[4-methyl-2-(trifluoromethyl)phenyl]methyl]piperazine;3-methyl-5-(trifluoromethyl)pyridine;N,N,3-trimethyl-5-(trifluoromethyl)aniline?
1-methyl-4-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]piperazine;1-methyl-4-[[4-methyl-2-(trifluoromethyl)phenyl]methyl]piperazine;1-methyl-3-propan-2-ylbenzene;1-methyl-3-(trifluoromethoxy)benzene;1-methyl-3-(trifluoromethyl)benzene;4-[[4-methyl-2-(trifluoromethyl)phenyl]methyl]morpholine;1-[[4-methyl-2-(trifluoromethyl)phenyl]methyl]piperazine;3-methyl-5-(trifluoromethyl)pyridine;N,N,3-trimethyl-5-(trifluoromethyl)aniline has a molecular weight of 1897.02 g/mol, XLogP of 25.30, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]piperazine;1-methyl-4-[[4-methyl-2-(trifluoromethyl)phenyl]methyl]piperazine;1-methyl-3-propan-2-ylbenzene;1-methyl-3-(trifluoromethoxy)benzene;1-methyl-3-(trifluoromethyl)benzene;4-[[4-methyl-2-(trifluoromethyl)phenyl]methyl]morpholine;1-[[4-methyl-2-(trifluoromethyl)phenyl]methyl]piperazine;3-methyl-5-(trifluoromethyl)pyridine;N,N,3-trimethyl-5-(trifluoromethyl)aniline is sourced from PubChem (CID 159483916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 159483916 — identifiers, structure, computed properties (public domain)
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