4-(trifluoromethyl)-3H-azepine-7-carboxylic acid

C8H6F3NO2 — CID 162558346

IUPAC4-(trifluoromethyl)-3H-azepine-7-carboxylic acid
SMILESO=C(O)C1=CC=C(C(F)(F)F)CC=N1
InChIInChI=1S/C8H6F3NO2/c9-8(10,11)5-1-2-6(7(13)14)12-4-3-5/h1-2,4H,3H2,(H,13,14)
InChIKeyARADIEITQRJNKE-UHFFFAOYSA-N
MW205.13 g/mol
LogP1.92
Rot. Bonds1

About 4-(trifluoromethyl)-3H-azepine-7-carboxylic acid

4-(trifluoromethyl)-3H-azepine-7-carboxylic acid (PubChem CID 162558346) has the molecular formula C8H6F3NO2 and a molecular weight of 205.13 g/mol. Its IUPAC name is 4-(trifluoromethyl)-3H-azepine-7-carboxylic acid.

Molecular Properties

Compound Name4-(trifluoromethyl)-3H-azepine-7-carboxylic acid
PubChem CID162558346
Molecular FormulaC8H6F3NO2
Molecular Weight205.13 g/mol
Exact Mass205.04
IUPAC Name4-(trifluoromethyl)-3H-azepine-7-carboxylic acid
SMILESO=C(O)C1=CC=C(C(F)(F)F)CC=N1
InChIInChI=1S/C8H6F3NO2/c9-8(10,11)5-1-2-6(7(13)14)12-4-3-5/h1-2,4H,3H2,(H,13,14)
InChIKeyARADIEITQRJNKE-UHFFFAOYSA-N
XLogP1.92
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 ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(trifluoromethyl)-3H-azepine-7-carboxylic acid?
The IUPAC name of 4-(trifluoromethyl)-3H-azepine-7-carboxylic acid (CID 162558346) is 4-(trifluoromethyl)-3H-azepine-7-carboxylic acid.
What is the SMILES notation for 4-(trifluoromethyl)-3H-azepine-7-carboxylic acid?
The canonical SMILES for 4-(trifluoromethyl)-3H-azepine-7-carboxylic acid is O=C(O)C1=CC=C(C(F)(F)F)CC=N1.
What is the InChIKey of 4-(trifluoromethyl)-3H-azepine-7-carboxylic acid?
The InChIKey is ARADIEITQRJNKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6F3NO2/c9-8(10,11)5-1-2-6(7(13)14)12-4-3-5/h1-2,4H,3H2,(H,13,14).
What are the key properties of 4-(trifluoromethyl)-3H-azepine-7-carboxylic acid?
4-(trifluoromethyl)-3H-azepine-7-carboxylic acid has a molecular weight of 205.13 g/mol, XLogP of 1.92, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(trifluoromethyl)-3H-azepine-7-carboxylic acid is sourced from PubChem (CID 162558346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).