1H-azepine-3-carboxylic acid;2,2,2-trifluoroacetic acid

C9H8F3NO4 — CID 174725611

IUPAC1H-azepine-3-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)C1=CNC=CC=C1
InChIInChI=1S/C7H7NO2.C2HF3O2/c9-7(10)6-3-1-2-4-8-5-6;3-2(4,5)1(6)7/h1-5,8H,(H,9,10);(H,6,7)
InChIKeyPWFPQSFKJUTLLK-UHFFFAOYSA-N
MW251.16 g/mol
LogP1.26
Rot. Bonds1

About 1H-azepine-3-carboxylic acid;2,2,2-trifluoroacetic acid

1H-azepine-3-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 174725611) has the molecular formula C9H8F3NO4 and a molecular weight of 251.16 g/mol. Its IUPAC name is 1H-azepine-3-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1H-azepine-3-carboxylic acid;2,2,2-trifluoroacetic acid
PubChem CID174725611
Molecular FormulaC9H8F3NO4
Molecular Weight251.16 g/mol
Exact Mass251.04
IUPAC Name1H-azepine-3-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)C1=CNC=CC=C1
InChIInChI=1S/C7H7NO2.C2HF3O2/c9-7(10)6-3-1-2-4-8-5-6;3-2(4,5)1(6)7/h1-5,8H,(H,9,10);(H,6,7)
InChIKeyPWFPQSFKJUTLLK-UHFFFAOYSA-N
XLogP1.26
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.16
LogP ≤ 51.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1H-azepine-3-carboxylic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 1H-azepine-3-carboxylic acid;2,2,2-trifluoroacetic acid (CID 174725611) is 1H-azepine-3-carboxylic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1H-azepine-3-carboxylic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1H-azepine-3-carboxylic acid;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(O)C1=CNC=CC=C1.
What is the InChIKey of 1H-azepine-3-carboxylic acid;2,2,2-trifluoroacetic acid?
The InChIKey is PWFPQSFKJUTLLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7NO2.C2HF3O2/c9-7(10)6-3-1-2-4-8-5-6;3-2(4,5)1(6)7/h1-5,8H,(H,9,10);(H,6,7).
What are the key properties of 1H-azepine-3-carboxylic acid;2,2,2-trifluoroacetic acid?
1H-azepine-3-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 251.16 g/mol, XLogP of 1.26, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-azepine-3-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 174725611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).