5H-1-benzazepine-4-carboxylic acid;2,2,2-trifluoroacetic acid

C13H10F3NO4 — CID 67716097

IUPAC5H-1-benzazepine-4-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)C1=CC=Nc2ccccc2C1
InChIInChI=1S/C11H9NO2.C2HF3O2/c13-11(14)9-5-6-12-10-4-2-1-3-8(10)7-9;3-2(4,5)1(6)7/h1-6H,7H2,(H,13,14);(H,6,7)
InChIKeyXFTCJQPNWZQVIN-UHFFFAOYSA-N
MW301.22 g/mol
LogP2.59
Rot. Bonds1

About 5H-1-benzazepine-4-carboxylic acid;2,2,2-trifluoroacetic acid

5H-1-benzazepine-4-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 67716097) has the molecular formula C13H10F3NO4 and a molecular weight of 301.22 g/mol. Its IUPAC name is 5H-1-benzazepine-4-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5H-1-benzazepine-4-carboxylic acid;2,2,2-trifluoroacetic acid
PubChem CID67716097
Molecular FormulaC13H10F3NO4
Molecular Weight301.22 g/mol
Exact Mass301.06
IUPAC Name5H-1-benzazepine-4-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)C1=CC=Nc2ccccc2C1
InChIInChI=1S/C11H9NO2.C2HF3O2/c13-11(14)9-5-6-12-10-4-2-1-3-8(10)7-9;3-2(4,5)1(6)7/h1-6H,7H2,(H,13,14);(H,6,7)
InChIKeyXFTCJQPNWZQVIN-UHFFFAOYSA-N
XLogP2.59
TPSA86.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.22
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5H-1-benzazepine-4-carboxylic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 5H-1-benzazepine-4-carboxylic acid;2,2,2-trifluoroacetic acid (CID 67716097) is 5H-1-benzazepine-4-carboxylic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5H-1-benzazepine-4-carboxylic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5H-1-benzazepine-4-carboxylic acid;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(O)C1=CC=Nc2ccccc2C1.
What is the InChIKey of 5H-1-benzazepine-4-carboxylic acid;2,2,2-trifluoroacetic acid?
The InChIKey is XFTCJQPNWZQVIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NO2.C2HF3O2/c13-11(14)9-5-6-12-10-4-2-1-3-8(10)7-9;3-2(4,5)1(6)7/h1-6H,7H2,(H,13,14);(H,6,7).
What are the key properties of 5H-1-benzazepine-4-carboxylic acid;2,2,2-trifluoroacetic acid?
5H-1-benzazepine-4-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 301.22 g/mol, XLogP of 2.59, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5H-1-benzazepine-4-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67716097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).