4-(4,4,4-Trifluorobutanoyl)-1,4-diazepane-1-carboxylic acid

C10H15F3N2O3 — CID 67493123

IUPAC4-(4,4,4-trifluorobutanoyl)-1,4-diazepane-1-carboxylic acid
SMILESC1CN(CCN(C1)C(=O)O)C(=O)CCC(F)(F)F
InChIInChI=1S/C10H15F3N2O3/c11-10(12,13)3-2-8(16)14-4-1-5-15(7-6-14)9(17)18/h1-7H2,(H,17,18)
InChIKeyPIZKAATWMIOFSF-UHFFFAOYSA-N
MW268.23 g/mol
LogP0.80
Rot. Bonds2

About 4-(4,4,4-Trifluorobutanoyl)-1,4-diazepane-1-carboxylic acid

4-(4,4,4-Trifluorobutanoyl)-1,4-diazepane-1-carboxylic acid (PubChem CID 67493123) has the molecular formula C10H15F3N2O3 and a molecular weight of 268.23 g/mol. Its IUPAC name is 4-(4,4,4-trifluorobutanoyl)-1,4-diazepane-1-carboxylic acid.

Molecular Properties

Compound Name4-(4,4,4-Trifluorobutanoyl)-1,4-diazepane-1-carboxylic acid
PubChem CID67493123
Molecular FormulaC10H15F3N2O3
Molecular Weight268.23 g/mol
Exact Mass268.10
IUPAC Name4-(4,4,4-trifluorobutanoyl)-1,4-diazepane-1-carboxylic acid
SMILESC1CN(CCN(C1)C(=O)O)C(=O)CCC(F)(F)F
InChIInChI=1S/C10H15F3N2O3/c11-10(12,13)3-2-8(16)14-4-1-5-15(7-6-14)9(17)18/h1-7H2,(H,17,18)
InChIKeyPIZKAATWMIOFSF-UHFFFAOYSA-N
XLogP0.80
TPSA60.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity320

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.23
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(4,4,4-Trifluorobutanoyl)-1,4-diazepane-1-carboxylic acid?
The IUPAC name of 4-(4,4,4-Trifluorobutanoyl)-1,4-diazepane-1-carboxylic acid (CID 67493123) is 4-(4,4,4-trifluorobutanoyl)-1,4-diazepane-1-carboxylic acid.
What is the SMILES notation for 4-(4,4,4-Trifluorobutanoyl)-1,4-diazepane-1-carboxylic acid?
The canonical SMILES for 4-(4,4,4-Trifluorobutanoyl)-1,4-diazepane-1-carboxylic acid is C1CN(CCN(C1)C(=O)O)C(=O)CCC(F)(F)F.
What is the InChIKey of 4-(4,4,4-Trifluorobutanoyl)-1,4-diazepane-1-carboxylic acid?
The InChIKey is PIZKAATWMIOFSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15F3N2O3/c11-10(12,13)3-2-8(16)14-4-1-5-15(7-6-14)9(17)18/h1-7H2,(H,17,18).
What are the key properties of 4-(4,4,4-Trifluorobutanoyl)-1,4-diazepane-1-carboxylic acid?
4-(4,4,4-Trifluorobutanoyl)-1,4-diazepane-1-carboxylic acid has a molecular weight of 268.23 g/mol, XLogP of 0.80, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,4,4-Trifluorobutanoyl)-1,4-diazepane-1-carboxylic acid is sourced from PubChem (CID 67493123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).