7-[2-[4-[2-methoxy-5-(trifluoromethyl)phenyl]piperazin-1-yl]ethoxy]-2,2-dimethyl-3H-1-benzofuran-5-amine

C24H30F3N3O3 — CID 69174902

IUPAC7-[2-[4-[2-methoxy-5-(trifluoromethyl)phenyl]piperazin-1-yl]ethoxy]-2,2-dimethyl-3H-1-benzofuran-5-amine
SMILESCOc1ccc(C(F)(F)F)cc1N1CCN(CCOc2cc(N)cc3c2OC(C)(C)C3)CC1
InChIInChI=1S/C24H30F3N3O3/c1-23(2)15-16-12-18(28)14-21(22(16)33-23)32-11-10-29-6-8-30(9-7-29)19-13-17(24(25,26)27)4-5-20(19)31-3/h4-5,12-14H,6-11,15,28H2,1-3H3
InChIKeyPQFJELPPTNLSFP-UHFFFAOYSA-N
MW465.52 g/mol
LogP4.21
Rot. Bonds6

About 7-[2-[4-[2-methoxy-5-(trifluoromethyl)phenyl]piperazin-1-yl]ethoxy]-2,2-dimethyl-3H-1-benzofuran-5-amine

7-[2-[4-[2-methoxy-5-(trifluoromethyl)phenyl]piperazin-1-yl]ethoxy]-2,2-dimethyl-3H-1-benzofuran-5-amine (PubChem CID 69174902) has the molecular formula C24H30F3N3O3 and a molecular weight of 465.52 g/mol. Its IUPAC name is 7-[2-[4-[2-methoxy-5-(trifluoromethyl)phenyl]piperazin-1-yl]ethoxy]-2,2-dimethyl-3H-1-benzofuran-5-amine.

Molecular Properties

Compound Name7-[2-[4-[2-methoxy-5-(trifluoromethyl)phenyl]piperazin-1-yl]ethoxy]-2,2-dimethyl-3H-1-benzofuran-5-amine
PubChem CID69174902
Molecular FormulaC24H30F3N3O3
Molecular Weight465.52 g/mol
Exact Mass465.22
IUPAC Name7-[2-[4-[2-methoxy-5-(trifluoromethyl)phenyl]piperazin-1-yl]ethoxy]-2,2-dimethyl-3H-1-benzofuran-5-amine
SMILESCOc1ccc(C(F)(F)F)cc1N1CCN(CCOc2cc(N)cc3c2OC(C)(C)C3)CC1
InChIInChI=1S/C24H30F3N3O3/c1-23(2)15-16-12-18(28)14-21(22(16)33-23)32-11-10-29-6-8-30(9-7-29)19-13-17(24(25,26)27)4-5-20(19)31-3/h4-5,12-14H,6-11,15,28H2,1-3H3
InChIKeyPQFJELPPTNLSFP-UHFFFAOYSA-N
XLogP4.21
TPSA60.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.52
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[2-[4-[2-methoxy-5-(trifluoromethyl)phenyl]piperazin-1-yl]ethoxy]-2,2-dimethyl-3H-1-benzofuran-5-amine?
The IUPAC name of 7-[2-[4-[2-methoxy-5-(trifluoromethyl)phenyl]piperazin-1-yl]ethoxy]-2,2-dimethyl-3H-1-benzofuran-5-amine (CID 69174902) is 7-[2-[4-[2-methoxy-5-(trifluoromethyl)phenyl]piperazin-1-yl]ethoxy]-2,2-dimethyl-3H-1-benzofuran-5-amine.
What is the SMILES notation for 7-[2-[4-[2-methoxy-5-(trifluoromethyl)phenyl]piperazin-1-yl]ethoxy]-2,2-dimethyl-3H-1-benzofuran-5-amine?
The canonical SMILES for 7-[2-[4-[2-methoxy-5-(trifluoromethyl)phenyl]piperazin-1-yl]ethoxy]-2,2-dimethyl-3H-1-benzofuran-5-amine is COc1ccc(C(F)(F)F)cc1N1CCN(CCOc2cc(N)cc3c2OC(C)(C)C3)CC1.
What is the InChIKey of 7-[2-[4-[2-methoxy-5-(trifluoromethyl)phenyl]piperazin-1-yl]ethoxy]-2,2-dimethyl-3H-1-benzofuran-5-amine?
The InChIKey is PQFJELPPTNLSFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30F3N3O3/c1-23(2)15-16-12-18(28)14-21(22(16)33-23)32-11-10-29-6-8-30(9-7-29)19-13-17(24(25,26)27)4-5-20(19)31-3/h4-5,12-14H,6-11,15,28H2,1-3H3.
What are the key properties of 7-[2-[4-[2-methoxy-5-(trifluoromethyl)phenyl]piperazin-1-yl]ethoxy]-2,2-dimethyl-3H-1-benzofuran-5-amine?
7-[2-[4-[2-methoxy-5-(trifluoromethyl)phenyl]piperazin-1-yl]ethoxy]-2,2-dimethyl-3H-1-benzofuran-5-amine has a molecular weight of 465.52 g/mol, XLogP of 4.21, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-[4-[2-methoxy-5-(trifluoromethyl)phenyl]piperazin-1-yl]ethoxy]-2,2-dimethyl-3H-1-benzofuran-5-amine is sourced from PubChem (CID 69174902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).