3-methyl-7-(trifluoromethyl)-2H-azepine-5-carboxylic acid

C9H8F3NO2 — CID 155280877

IUPAC3-methyl-7-(trifluoromethyl)-2H-azepine-5-carboxylic acid
SMILESCC1=CC(C(=O)O)=CC(C(F)(F)F)=NC1
InChIInChI=1S/C9H8F3NO2/c1-5-2-6(8(14)15)3-7(13-4-5)9(10,11)12/h2-3H,4H2,1H3,(H,14,15)
InChIKeyUCBCRWHZAPTOKN-UHFFFAOYSA-N
MW219.16 g/mol
LogP1.96
Rot. Bonds1

About 3-methyl-7-(trifluoromethyl)-2H-azepine-5-carboxylic acid

3-methyl-7-(trifluoromethyl)-2H-azepine-5-carboxylic acid (PubChem CID 155280877) has the molecular formula C9H8F3NO2 and a molecular weight of 219.16 g/mol. Its IUPAC name is 3-methyl-7-(trifluoromethyl)-2H-azepine-5-carboxylic acid.

Molecular Properties

Compound Name3-methyl-7-(trifluoromethyl)-2H-azepine-5-carboxylic acid
PubChem CID155280877
Molecular FormulaC9H8F3NO2
Molecular Weight219.16 g/mol
Exact Mass219.05
IUPAC Name3-methyl-7-(trifluoromethyl)-2H-azepine-5-carboxylic acid
SMILESCC1=CC(C(=O)O)=CC(C(F)(F)F)=NC1
InChIInChI=1S/C9H8F3NO2/c1-5-2-6(8(14)15)3-7(13-4-5)9(10,11)12/h2-3H,4H2,1H3,(H,14,15)
InChIKeyUCBCRWHZAPTOKN-UHFFFAOYSA-N
XLogP1.96
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.16
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-7-(trifluoromethyl)-2H-azepine-5-carboxylic acid?
The IUPAC name of 3-methyl-7-(trifluoromethyl)-2H-azepine-5-carboxylic acid (CID 155280877) is 3-methyl-7-(trifluoromethyl)-2H-azepine-5-carboxylic acid.
What is the SMILES notation for 3-methyl-7-(trifluoromethyl)-2H-azepine-5-carboxylic acid?
The canonical SMILES for 3-methyl-7-(trifluoromethyl)-2H-azepine-5-carboxylic acid is CC1=CC(C(=O)O)=CC(C(F)(F)F)=NC1.
What is the InChIKey of 3-methyl-7-(trifluoromethyl)-2H-azepine-5-carboxylic acid?
The InChIKey is UCBCRWHZAPTOKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F3NO2/c1-5-2-6(8(14)15)3-7(13-4-5)9(10,11)12/h2-3H,4H2,1H3,(H,14,15).
What are the key properties of 3-methyl-7-(trifluoromethyl)-2H-azepine-5-carboxylic acid?
3-methyl-7-(trifluoromethyl)-2H-azepine-5-carboxylic acid has a molecular weight of 219.16 g/mol, XLogP of 1.96, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-7-(trifluoromethyl)-2H-azepine-5-carboxylic acid is sourced from PubChem (CID 155280877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).