3-[4-(2-aminoethoxy)-2-methylphenyl]benzamide;2,2,2-trifluoroacetic acid

C18H19F3N2O4 — CID 67160280

IUPAC3-[4-(2-aminoethoxy)-2-methylphenyl]benzamide;2,2,2-trifluoroacetic acid
SMILESCc1cc(OCCN)ccc1-c1cccc(C(N)=O)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H18N2O2.C2HF3O2/c1-11-9-14(20-8-7-17)5-6-15(11)12-3-2-4-13(10-12)16(18)19;3-2(4,5)1(6)7/h2-6,9-10H,7-8,17H2,1H3,(H2,18,19);(H,6,7)
InChIKeyAYOSSQOBTWEFMR-UHFFFAOYSA-N
MW384.35 g/mol
LogP2.73
Rot. Bonds5

About 3-[4-(2-aminoethoxy)-2-methylphenyl]benzamide;2,2,2-trifluoroacetic acid

3-[4-(2-aminoethoxy)-2-methylphenyl]benzamide;2,2,2-trifluoroacetic acid (PubChem CID 67160280) has the molecular formula C18H19F3N2O4 and a molecular weight of 384.35 g/mol. Its IUPAC name is 3-[4-(2-aminoethoxy)-2-methylphenyl]benzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[4-(2-aminoethoxy)-2-methylphenyl]benzamide;2,2,2-trifluoroacetic acid
PubChem CID67160280
Molecular FormulaC18H19F3N2O4
Molecular Weight384.35 g/mol
Exact Mass384.13
IUPAC Name3-[4-(2-aminoethoxy)-2-methylphenyl]benzamide;2,2,2-trifluoroacetic acid
SMILESCc1cc(OCCN)ccc1-c1cccc(C(N)=O)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H18N2O2.C2HF3O2/c1-11-9-14(20-8-7-17)5-6-15(11)12-3-2-4-13(10-12)16(18)19;3-2(4,5)1(6)7/h2-6,9-10H,7-8,17H2,1H3,(H2,18,19);(H,6,7)
InChIKeyAYOSSQOBTWEFMR-UHFFFAOYSA-N
XLogP2.73
TPSA115.64 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.35
LogP ≤ 52.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-aminoethoxy)-2-methylphenyl]benzamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[4-(2-aminoethoxy)-2-methylphenyl]benzamide;2,2,2-trifluoroacetic acid (CID 67160280) is 3-[4-(2-aminoethoxy)-2-methylphenyl]benzamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[4-(2-aminoethoxy)-2-methylphenyl]benzamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[4-(2-aminoethoxy)-2-methylphenyl]benzamide;2,2,2-trifluoroacetic acid is Cc1cc(OCCN)ccc1-c1cccc(C(N)=O)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[4-(2-aminoethoxy)-2-methylphenyl]benzamide;2,2,2-trifluoroacetic acid?
The InChIKey is AYOSSQOBTWEFMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O2.C2HF3O2/c1-11-9-14(20-8-7-17)5-6-15(11)12-3-2-4-13(10-12)16(18)19;3-2(4,5)1(6)7/h2-6,9-10H,7-8,17H2,1H3,(H2,18,19);(H,6,7).
What are the key properties of 3-[4-(2-aminoethoxy)-2-methylphenyl]benzamide;2,2,2-trifluoroacetic acid?
3-[4-(2-aminoethoxy)-2-methylphenyl]benzamide;2,2,2-trifluoroacetic acid has a molecular weight of 384.35 g/mol, XLogP of 2.73, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-aminoethoxy)-2-methylphenyl]benzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67160280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).