7-(difluoromethyl)-3-methyl-3H-azepine-6-carboxylic acid

C9H9F2NO2 — CID 137414314

IUPAC7-(difluoromethyl)-3-methyl-3H-azepine-6-carboxylic acid
SMILESCC1C=CC(C(=O)O)=C(C(F)F)N=C1
InChIInChI=1S/C9H9F2NO2/c1-5-2-3-6(9(13)14)7(8(10)11)12-4-5/h2-5,8H,1H3,(H,13,14)
InChIKeyAXHSVUDWYFFXRK-UHFFFAOYSA-N
MW201.17 g/mol
LogP1.87
Rot. Bonds2

About 7-(difluoromethyl)-3-methyl-3H-azepine-6-carboxylic acid

7-(difluoromethyl)-3-methyl-3H-azepine-6-carboxylic acid (PubChem CID 137414314) has the molecular formula C9H9F2NO2 and a molecular weight of 201.17 g/mol. Its IUPAC name is 7-(difluoromethyl)-3-methyl-3H-azepine-6-carboxylic acid.

Molecular Properties

Compound Name7-(difluoromethyl)-3-methyl-3H-azepine-6-carboxylic acid
PubChem CID137414314
Molecular FormulaC9H9F2NO2
Molecular Weight201.17 g/mol
Exact Mass201.06
IUPAC Name7-(difluoromethyl)-3-methyl-3H-azepine-6-carboxylic acid
SMILESCC1C=CC(C(=O)O)=C(C(F)F)N=C1
InChIInChI=1S/C9H9F2NO2/c1-5-2-3-6(9(13)14)7(8(10)11)12-4-5/h2-5,8H,1H3,(H,13,14)
InChIKeyAXHSVUDWYFFXRK-UHFFFAOYSA-N
XLogP1.87
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.17
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-(difluoromethyl)-3-methyl-3H-azepine-6-carboxylic acid?
The IUPAC name of 7-(difluoromethyl)-3-methyl-3H-azepine-6-carboxylic acid (CID 137414314) is 7-(difluoromethyl)-3-methyl-3H-azepine-6-carboxylic acid.
What is the SMILES notation for 7-(difluoromethyl)-3-methyl-3H-azepine-6-carboxylic acid?
The canonical SMILES for 7-(difluoromethyl)-3-methyl-3H-azepine-6-carboxylic acid is CC1C=CC(C(=O)O)=C(C(F)F)N=C1.
What is the InChIKey of 7-(difluoromethyl)-3-methyl-3H-azepine-6-carboxylic acid?
The InChIKey is AXHSVUDWYFFXRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F2NO2/c1-5-2-3-6(9(13)14)7(8(10)11)12-4-5/h2-5,8H,1H3,(H,13,14).
What are the key properties of 7-(difluoromethyl)-3-methyl-3H-azepine-6-carboxylic acid?
7-(difluoromethyl)-3-methyl-3H-azepine-6-carboxylic acid has a molecular weight of 201.17 g/mol, XLogP of 1.87, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(difluoromethyl)-3-methyl-3H-azepine-6-carboxylic acid is sourced from PubChem (CID 137414314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).