1,3,4,5-tetrahydro-1-benzazepin-2-one;2,2,2-trifluoroacetic acid

C12H12F3NO3 — CID 66714584

IUPAC1,3,4,5-tetrahydro-1-benzazepin-2-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C1CCCc2ccccc2N1
InChIInChI=1S/C10H11NO.C2HF3O2/c12-10-7-3-5-8-4-1-2-6-9(8)11-10;3-2(4,5)1(6)7/h1-2,4,6H,3,5,7H2,(H,11,12);(H,6,7)
InChIKeyIVLOKLLPNVIGGH-UHFFFAOYSA-N
MW275.23 g/mol
LogP2.59
Rot. Bonds

About 1,3,4,5-tetrahydro-1-benzazepin-2-one;2,2,2-trifluoroacetic acid

1,3,4,5-tetrahydro-1-benzazepin-2-one;2,2,2-trifluoroacetic acid (PubChem CID 66714584) has the molecular formula C12H12F3NO3 and a molecular weight of 275.23 g/mol. Its IUPAC name is 1,3,4,5-tetrahydro-1-benzazepin-2-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1,3,4,5-tetrahydro-1-benzazepin-2-one;2,2,2-trifluoroacetic acid
PubChem CID66714584
Molecular FormulaC12H12F3NO3
Molecular Weight275.23 g/mol
Exact Mass275.08
IUPAC Name1,3,4,5-tetrahydro-1-benzazepin-2-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C1CCCc2ccccc2N1
InChIInChI=1S/C10H11NO.C2HF3O2/c12-10-7-3-5-8-4-1-2-6-9(8)11-10;3-2(4,5)1(6)7/h1-2,4,6H,3,5,7H2,(H,11,12);(H,6,7)
InChIKeyIVLOKLLPNVIGGH-UHFFFAOYSA-N
XLogP2.59
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.23
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,3,4,5-tetrahydro-1-benzazepin-2-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 1,3,4,5-tetrahydro-1-benzazepin-2-one;2,2,2-trifluoroacetic acid (CID 66714584) is 1,3,4,5-tetrahydro-1-benzazepin-2-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1,3,4,5-tetrahydro-1-benzazepin-2-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1,3,4,5-tetrahydro-1-benzazepin-2-one;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C1CCCc2ccccc2N1.
What is the InChIKey of 1,3,4,5-tetrahydro-1-benzazepin-2-one;2,2,2-trifluoroacetic acid?
The InChIKey is IVLOKLLPNVIGGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO.C2HF3O2/c12-10-7-3-5-8-4-1-2-6-9(8)11-10;3-2(4,5)1(6)7/h1-2,4,6H,3,5,7H2,(H,11,12);(H,6,7).
What are the key properties of 1,3,4,5-tetrahydro-1-benzazepin-2-one;2,2,2-trifluoroacetic acid?
1,3,4,5-tetrahydro-1-benzazepin-2-one;2,2,2-trifluoroacetic acid has a molecular weight of 275.23 g/mol, XLogP of 2.59, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,4,5-tetrahydro-1-benzazepin-2-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 66714584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).