1-[[1-(difluoromethyl)imidazol-2-yl]methyl]azepane-2-carboxylic acid

C12H17F2N3O2 — CID 64563356

IUPAC1-[[1-(difluoromethyl)imidazol-2-yl]methyl]azepane-2-carboxylic acid
SMILESO=C(O)C1CCCCCN1Cc1nccn1C(F)F
InChIInChI=1S/C12H17F2N3O2/c13-12(14)17-7-5-15-10(17)8-16-6-3-1-2-4-9(16)11(18)19/h5,7,9,12H,1-4,6,8H2,(H,18,19)
InChIKeyBNHMHEBULKFCEP-UHFFFAOYSA-N
MW273.28 g/mol
LogP2.11
Rot. Bonds4

About 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]azepane-2-carboxylic acid

1-[[1-(difluoromethyl)imidazol-2-yl]methyl]azepane-2-carboxylic acid (PubChem CID 64563356) has the molecular formula C12H17F2N3O2 and a molecular weight of 273.28 g/mol. Its IUPAC name is 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]azepane-2-carboxylic acid.

Molecular Properties

Compound Name1-[[1-(difluoromethyl)imidazol-2-yl]methyl]azepane-2-carboxylic acid
PubChem CID64563356
Molecular FormulaC12H17F2N3O2
Molecular Weight273.28 g/mol
Exact Mass273.13
IUPAC Name1-[[1-(difluoromethyl)imidazol-2-yl]methyl]azepane-2-carboxylic acid
SMILESO=C(O)C1CCCCCN1Cc1nccn1C(F)F
InChIInChI=1S/C12H17F2N3O2/c13-12(14)17-7-5-15-10(17)8-16-6-3-1-2-4-9(16)11(18)19/h5,7,9,12H,1-4,6,8H2,(H,18,19)
InChIKeyBNHMHEBULKFCEP-UHFFFAOYSA-N
XLogP2.11
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.28
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]azepane-2-carboxylic acid?
The IUPAC name of 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]azepane-2-carboxylic acid (CID 64563356) is 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]azepane-2-carboxylic acid.
What is the SMILES notation for 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]azepane-2-carboxylic acid?
The canonical SMILES for 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]azepane-2-carboxylic acid is O=C(O)C1CCCCCN1Cc1nccn1C(F)F.
What is the InChIKey of 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]azepane-2-carboxylic acid?
The InChIKey is BNHMHEBULKFCEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F2N3O2/c13-12(14)17-7-5-15-10(17)8-16-6-3-1-2-4-9(16)11(18)19/h5,7,9,12H,1-4,6,8H2,(H,18,19).
What are the key properties of 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]azepane-2-carboxylic acid?
1-[[1-(difluoromethyl)imidazol-2-yl]methyl]azepane-2-carboxylic acid has a molecular weight of 273.28 g/mol, XLogP of 2.11, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]azepane-2-carboxylic acid is sourced from PubChem (CID 64563356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).