1-(4-cyano-2,6-difluorophenyl)azepane-2-carboxylic acid

C14H14F2N2O2 — CID 81294626

IUPAC1-(4-cyano-2,6-difluorophenyl)azepane-2-carboxylic acid
SMILESN#Cc1cc(F)c(N2CCCCCC2C(=O)O)c(F)c1
InChIInChI=1S/C14H14F2N2O2/c15-10-6-9(8-17)7-11(16)13(10)18-5-3-1-2-4-12(18)14(19)20/h6-7,12H,1-5H2,(H,19,20)
InChIKeyGIHAIINMUNDWML-UHFFFAOYSA-N
MW280.27 g/mol
LogP2.67
Rot. Bonds2

About 1-(4-cyano-2,6-difluorophenyl)azepane-2-carboxylic acid

1-(4-cyano-2,6-difluorophenyl)azepane-2-carboxylic acid (PubChem CID 81294626) has the molecular formula C14H14F2N2O2 and a molecular weight of 280.27 g/mol. Its IUPAC name is 1-(4-cyano-2,6-difluorophenyl)azepane-2-carboxylic acid.

Molecular Properties

Compound Name1-(4-cyano-2,6-difluorophenyl)azepane-2-carboxylic acid
PubChem CID81294626
Molecular FormulaC14H14F2N2O2
Molecular Weight280.27 g/mol
Exact Mass280.10
IUPAC Name1-(4-cyano-2,6-difluorophenyl)azepane-2-carboxylic acid
SMILESN#Cc1cc(F)c(N2CCCCCC2C(=O)O)c(F)c1
InChIInChI=1S/C14H14F2N2O2/c15-10-6-9(8-17)7-11(16)13(10)18-5-3-1-2-4-12(18)14(19)20/h6-7,12H,1-5H2,(H,19,20)
InChIKeyGIHAIINMUNDWML-UHFFFAOYSA-N
XLogP2.67
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.27
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-cyano-2,6-difluorophenyl)azepane-2-carboxylic acid?
The IUPAC name of 1-(4-cyano-2,6-difluorophenyl)azepane-2-carboxylic acid (CID 81294626) is 1-(4-cyano-2,6-difluorophenyl)azepane-2-carboxylic acid.
What is the SMILES notation for 1-(4-cyano-2,6-difluorophenyl)azepane-2-carboxylic acid?
The canonical SMILES for 1-(4-cyano-2,6-difluorophenyl)azepane-2-carboxylic acid is N#Cc1cc(F)c(N2CCCCCC2C(=O)O)c(F)c1.
What is the InChIKey of 1-(4-cyano-2,6-difluorophenyl)azepane-2-carboxylic acid?
The InChIKey is GIHAIINMUNDWML-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F2N2O2/c15-10-6-9(8-17)7-11(16)13(10)18-5-3-1-2-4-12(18)14(19)20/h6-7,12H,1-5H2,(H,19,20).
What are the key properties of 1-(4-cyano-2,6-difluorophenyl)azepane-2-carboxylic acid?
1-(4-cyano-2,6-difluorophenyl)azepane-2-carboxylic acid has a molecular weight of 280.27 g/mol, XLogP of 2.67, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-cyano-2,6-difluorophenyl)azepane-2-carboxylic acid is sourced from PubChem (CID 81294626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).