7-(trifluoromethyl)-2H-azepine-6-carboxylic acid

C8H6F3NO2 — CID 174299941

IUPAC7-(trifluoromethyl)-2H-azepine-6-carboxylic acid
SMILESO=C(O)C1=CC=CCN=C1C(F)(F)F
InChIInChI=1S/C8H6F3NO2/c9-8(10,11)6-5(7(13)14)3-1-2-4-12-6/h1-3H,4H2,(H,13,14)
InChIKeyCQRFIYYEDCOIDB-UHFFFAOYSA-N
MW205.13 g/mol
LogP1.57
Rot. Bonds1

About 7-(trifluoromethyl)-2H-azepine-6-carboxylic acid

7-(trifluoromethyl)-2H-azepine-6-carboxylic acid (PubChem CID 174299941) has the molecular formula C8H6F3NO2 and a molecular weight of 205.13 g/mol. Its IUPAC name is 7-(trifluoromethyl)-2H-azepine-6-carboxylic acid.

Molecular Properties

Compound Name7-(trifluoromethyl)-2H-azepine-6-carboxylic acid
PubChem CID174299941
Molecular FormulaC8H6F3NO2
Molecular Weight205.13 g/mol
Exact Mass205.04
IUPAC Name7-(trifluoromethyl)-2H-azepine-6-carboxylic acid
SMILESO=C(O)C1=CC=CCN=C1C(F)(F)F
InChIInChI=1S/C8H6F3NO2/c9-8(10,11)6-5(7(13)14)3-1-2-4-12-6/h1-3H,4H2,(H,13,14)
InChIKeyCQRFIYYEDCOIDB-UHFFFAOYSA-N
XLogP1.57
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.13
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-(trifluoromethyl)-2H-azepine-6-carboxylic acid?
The IUPAC name of 7-(trifluoromethyl)-2H-azepine-6-carboxylic acid (CID 174299941) is 7-(trifluoromethyl)-2H-azepine-6-carboxylic acid.
What is the SMILES notation for 7-(trifluoromethyl)-2H-azepine-6-carboxylic acid?
The canonical SMILES for 7-(trifluoromethyl)-2H-azepine-6-carboxylic acid is O=C(O)C1=CC=CCN=C1C(F)(F)F.
What is the InChIKey of 7-(trifluoromethyl)-2H-azepine-6-carboxylic acid?
The InChIKey is CQRFIYYEDCOIDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6F3NO2/c9-8(10,11)6-5(7(13)14)3-1-2-4-12-6/h1-3H,4H2,(H,13,14).
What are the key properties of 7-(trifluoromethyl)-2H-azepine-6-carboxylic acid?
7-(trifluoromethyl)-2H-azepine-6-carboxylic acid has a molecular weight of 205.13 g/mol, XLogP of 1.57, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(trifluoromethyl)-2H-azepine-6-carboxylic acid is sourced from PubChem (CID 174299941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).