butan-1-amine;1-cyclohexyl-4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazine;methane

C23H40F3N3O — CID 143225633

IUPACbutan-1-amine;1-cyclohexyl-4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazine;methane
SMILESC.CCCCN.FC(F)(F)COc1ccccc1N1CCN(C2CCCCC2)CC1
InChIInChI=1S/C18H25F3N2O.C4H11N.CH4/c19-18(20,21)14-24-17-9-5-4-8-16(17)23-12-10-22(11-13-23)15-6-2-1-3-7-15;1-2-3-4-5;/h4-5,8-9,15H,1-3,6-7,10-14H2;2-5H2,1H3;1H4
InChIKeyCWHNWZVPPMOOKR-UHFFFAOYSA-N
MW431.59 g/mol
LogP5.46
Rot. Bonds6

About butan-1-amine;1-cyclohexyl-4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazine;methane

butan-1-amine;1-cyclohexyl-4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazine;methane (PubChem CID 143225633) has the molecular formula C23H40F3N3O and a molecular weight of 431.59 g/mol. Its IUPAC name is butan-1-amine;1-cyclohexyl-4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazine;methane.

Molecular Properties

Compound Namebutan-1-amine;1-cyclohexyl-4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazine;methane
PubChem CID143225633
Molecular FormulaC23H40F3N3O
Molecular Weight431.59 g/mol
Exact Mass431.31
IUPAC Namebutan-1-amine;1-cyclohexyl-4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazine;methane
SMILESC.CCCCN.FC(F)(F)COc1ccccc1N1CCN(C2CCCCC2)CC1
InChIInChI=1S/C18H25F3N2O.C4H11N.CH4/c19-18(20,21)14-24-17-9-5-4-8-16(17)23-12-10-22(11-13-23)15-6-2-1-3-7-15;1-2-3-4-5;/h4-5,8-9,15H,1-3,6-7,10-14H2;2-5H2,1H3;1H4
InChIKeyCWHNWZVPPMOOKR-UHFFFAOYSA-N
XLogP5.46
TPSA41.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.59
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of butan-1-amine;1-cyclohexyl-4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazine;methane?
The IUPAC name of butan-1-amine;1-cyclohexyl-4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazine;methane (CID 143225633) is butan-1-amine;1-cyclohexyl-4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazine;methane.
What is the SMILES notation for butan-1-amine;1-cyclohexyl-4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazine;methane?
The canonical SMILES for butan-1-amine;1-cyclohexyl-4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazine;methane is C.CCCCN.FC(F)(F)COc1ccccc1N1CCN(C2CCCCC2)CC1.
What is the InChIKey of butan-1-amine;1-cyclohexyl-4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazine;methane?
The InChIKey is CWHNWZVPPMOOKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25F3N2O.C4H11N.CH4/c19-18(20,21)14-24-17-9-5-4-8-16(17)23-12-10-22(11-13-23)15-6-2-1-3-7-15;1-2-3-4-5;/h4-5,8-9,15H,1-3,6-7,10-14H2;2-5H2,1H3;1H4.
What are the key properties of butan-1-amine;1-cyclohexyl-4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazine;methane?
butan-1-amine;1-cyclohexyl-4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazine;methane has a molecular weight of 431.59 g/mol, XLogP of 5.46, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butan-1-amine;1-cyclohexyl-4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazine;methane is sourced from PubChem (CID 143225633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).