2-[4-amino-5-methyl-6-(3-methylpentoxy)-2,3-dihydro-1H-azepin-7-yl]-5-(trifluoromethyl)phenol;ethane

C26H45F3N2O2 — CID 167493105

IUPAC2-[4-amino-5-methyl-6-(3-methylpentoxy)-2,3-dihydro-1H-azepin-7-yl]-5-(trifluoromethyl)phenol;ethane
SMILESCC.CC.CC.CCC(C)CCOC1=C(c2ccc(C(F)(F)F)cc2O)NCCC(N)=C1C
InChIInChI=1S/C20H27F3N2O2.3C2H6/c1-4-12(2)8-10-27-19-13(3)16(24)7-9-25-18(19)15-6-5-14(11-17(15)26)20(21,22)23;3*1-2/h5-6,11-12,25-26H,4,7-10,24H2,1-3H3;3*1-2H3
InChIKeyIMNLWSIIOXETNN-UHFFFAOYSA-N
MW474.65 g/mol
LogP7.84
Rot. Bonds6

About 2-[4-amino-5-methyl-6-(3-methylpentoxy)-2,3-dihydro-1H-azepin-7-yl]-5-(trifluoromethyl)phenol;ethane

2-[4-amino-5-methyl-6-(3-methylpentoxy)-2,3-dihydro-1H-azepin-7-yl]-5-(trifluoromethyl)phenol;ethane (PubChem CID 167493105) has the molecular formula C26H45F3N2O2 and a molecular weight of 474.65 g/mol. Its IUPAC name is 2-[4-amino-5-methyl-6-(3-methylpentoxy)-2,3-dihydro-1H-azepin-7-yl]-5-(trifluoromethyl)phenol;ethane.

Molecular Properties

Compound Name2-[4-amino-5-methyl-6-(3-methylpentoxy)-2,3-dihydro-1H-azepin-7-yl]-5-(trifluoromethyl)phenol;ethane
PubChem CID167493105
Molecular FormulaC26H45F3N2O2
Molecular Weight474.65 g/mol
Exact Mass474.34
IUPAC Name2-[4-amino-5-methyl-6-(3-methylpentoxy)-2,3-dihydro-1H-azepin-7-yl]-5-(trifluoromethyl)phenol;ethane
SMILESCC.CC.CC.CCC(C)CCOC1=C(c2ccc(C(F)(F)F)cc2O)NCCC(N)=C1C
InChIInChI=1S/C20H27F3N2O2.3C2H6/c1-4-12(2)8-10-27-19-13(3)16(24)7-9-25-18(19)15-6-5-14(11-17(15)26)20(21,22)23;3*1-2/h5-6,11-12,25-26H,4,7-10,24H2,1-3H3;3*1-2H3
InChIKeyIMNLWSIIOXETNN-UHFFFAOYSA-N
XLogP7.84
TPSA67.51 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.65
LogP ≤ 57.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-[4-amino-5-methyl-6-(3-methylpentoxy)-2,3-dihydro-1H-azepin-7-yl]-5-(trifluoromethyl)phenol;ethane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-amino-5-methyl-6-(3-methylpentoxy)-2,3-dihydro-1H-azepin-7-yl]-5-(trifluoromethyl)phenol;ethane?
The IUPAC name of 2-[4-amino-5-methyl-6-(3-methylpentoxy)-2,3-dihydro-1H-azepin-7-yl]-5-(trifluoromethyl)phenol;ethane (CID 167493105) is 2-[4-amino-5-methyl-6-(3-methylpentoxy)-2,3-dihydro-1H-azepin-7-yl]-5-(trifluoromethyl)phenol;ethane.
What is the SMILES notation for 2-[4-amino-5-methyl-6-(3-methylpentoxy)-2,3-dihydro-1H-azepin-7-yl]-5-(trifluoromethyl)phenol;ethane?
The canonical SMILES for 2-[4-amino-5-methyl-6-(3-methylpentoxy)-2,3-dihydro-1H-azepin-7-yl]-5-(trifluoromethyl)phenol;ethane is CC.CC.CC.CCC(C)CCOC1=C(c2ccc(C(F)(F)F)cc2O)NCCC(N)=C1C.
What is the InChIKey of 2-[4-amino-5-methyl-6-(3-methylpentoxy)-2,3-dihydro-1H-azepin-7-yl]-5-(trifluoromethyl)phenol;ethane?
The InChIKey is IMNLWSIIOXETNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27F3N2O2.3C2H6/c1-4-12(2)8-10-27-19-13(3)16(24)7-9-25-18(19)15-6-5-14(11-17(15)26)20(21,22)23;3*1-2/h5-6,11-12,25-26H,4,7-10,24H2,1-3H3;3*1-2H3.
What are the key properties of 2-[4-amino-5-methyl-6-(3-methylpentoxy)-2,3-dihydro-1H-azepin-7-yl]-5-(trifluoromethyl)phenol;ethane?
2-[4-amino-5-methyl-6-(3-methylpentoxy)-2,3-dihydro-1H-azepin-7-yl]-5-(trifluoromethyl)phenol;ethane has a molecular weight of 474.65 g/mol, XLogP of 7.84, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-amino-5-methyl-6-(3-methylpentoxy)-2,3-dihydro-1H-azepin-7-yl]-5-(trifluoromethyl)phenol;ethane is sourced from PubChem (CID 167493105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).