7-(difluoromethyl)-2-methyl-3,4-dihydro-2H-azepine-6-carboxylic acid

C9H11F2NO2 — CID 162619623

IUPAC7-(difluoromethyl)-2-methyl-3,4-dihydro-2H-azepine-6-carboxylic acid
SMILESCC1CCC=C(C(=O)O)C(C(F)F)=N1
InChIInChI=1S/C9H11F2NO2/c1-5-3-2-4-6(9(13)14)7(12-5)8(10)11/h4-5,8H,2-3H2,1H3,(H,13,14)
InChIKeyFDSJODAKOUCNOE-UHFFFAOYSA-N
MW203.19 g/mol
LogP1.89
Rot. Bonds2

About 7-(difluoromethyl)-2-methyl-3,4-dihydro-2H-azepine-6-carboxylic acid

7-(difluoromethyl)-2-methyl-3,4-dihydro-2H-azepine-6-carboxylic acid (PubChem CID 162619623) has the molecular formula C9H11F2NO2 and a molecular weight of 203.19 g/mol. Its IUPAC name is 7-(difluoromethyl)-2-methyl-3,4-dihydro-2H-azepine-6-carboxylic acid.

Molecular Properties

Compound Name7-(difluoromethyl)-2-methyl-3,4-dihydro-2H-azepine-6-carboxylic acid
PubChem CID162619623
Molecular FormulaC9H11F2NO2
Molecular Weight203.19 g/mol
Exact Mass203.08
IUPAC Name7-(difluoromethyl)-2-methyl-3,4-dihydro-2H-azepine-6-carboxylic acid
SMILESCC1CCC=C(C(=O)O)C(C(F)F)=N1
InChIInChI=1S/C9H11F2NO2/c1-5-3-2-4-6(9(13)14)7(12-5)8(10)11/h4-5,8H,2-3H2,1H3,(H,13,14)
InChIKeyFDSJODAKOUCNOE-UHFFFAOYSA-N
XLogP1.89
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.19
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-(difluoromethyl)-2-methyl-3,4-dihydro-2H-azepine-6-carboxylic acid?
The IUPAC name of 7-(difluoromethyl)-2-methyl-3,4-dihydro-2H-azepine-6-carboxylic acid (CID 162619623) is 7-(difluoromethyl)-2-methyl-3,4-dihydro-2H-azepine-6-carboxylic acid.
What is the SMILES notation for 7-(difluoromethyl)-2-methyl-3,4-dihydro-2H-azepine-6-carboxylic acid?
The canonical SMILES for 7-(difluoromethyl)-2-methyl-3,4-dihydro-2H-azepine-6-carboxylic acid is CC1CCC=C(C(=O)O)C(C(F)F)=N1.
What is the InChIKey of 7-(difluoromethyl)-2-methyl-3,4-dihydro-2H-azepine-6-carboxylic acid?
The InChIKey is FDSJODAKOUCNOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F2NO2/c1-5-3-2-4-6(9(13)14)7(12-5)8(10)11/h4-5,8H,2-3H2,1H3,(H,13,14).
What are the key properties of 7-(difluoromethyl)-2-methyl-3,4-dihydro-2H-azepine-6-carboxylic acid?
7-(difluoromethyl)-2-methyl-3,4-dihydro-2H-azepine-6-carboxylic acid has a molecular weight of 203.19 g/mol, XLogP of 1.89, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(difluoromethyl)-2-methyl-3,4-dihydro-2H-azepine-6-carboxylic acid is sourced from PubChem (CID 162619623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).