5-(trifluoromethyl)-1,4-oxazepane;hydrochloride

C6H11ClF3NO — CID 138991207

IUPAC5-(trifluoromethyl)-1,4-oxazepane;hydrochloride
SMILESCl.FC(F)(F)C1CCOCCN1
InChIInChI=1S/C6H10F3NO.ClH/c7-6(8,9)5-1-3-11-4-2-10-5;/h5,10H,1-4H2;1H
InChIKeyNIFQGPSAIQKJSF-UHFFFAOYSA-N
MW205.61 g/mol
LogP1.35
Rot. Bonds

About 5-(trifluoromethyl)-1,4-oxazepane;hydrochloride

5-(trifluoromethyl)-1,4-oxazepane;hydrochloride (PubChem CID 138991207) has the molecular formula C6H11ClF3NO and a molecular weight of 205.61 g/mol. Its IUPAC name is 5-(trifluoromethyl)-1,4-oxazepane;hydrochloride.

Molecular Properties

Compound Name5-(trifluoromethyl)-1,4-oxazepane;hydrochloride
PubChem CID138991207
Molecular FormulaC6H11ClF3NO
Molecular Weight205.61 g/mol
Exact Mass205.05
IUPAC Name5-(trifluoromethyl)-1,4-oxazepane;hydrochloride
SMILESCl.FC(F)(F)C1CCOCCN1
InChIInChI=1S/C6H10F3NO.ClH/c7-6(8,9)5-1-3-11-4-2-10-5;/h5,10H,1-4H2;1H
InChIKeyNIFQGPSAIQKJSF-UHFFFAOYSA-N
XLogP1.35
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.61
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-(trifluoromethyl)-1,4-oxazepane;hydrochloride?
The IUPAC name of 5-(trifluoromethyl)-1,4-oxazepane;hydrochloride (CID 138991207) is 5-(trifluoromethyl)-1,4-oxazepane;hydrochloride.
What is the SMILES notation for 5-(trifluoromethyl)-1,4-oxazepane;hydrochloride?
The canonical SMILES for 5-(trifluoromethyl)-1,4-oxazepane;hydrochloride is Cl.FC(F)(F)C1CCOCCN1.
What is the InChIKey of 5-(trifluoromethyl)-1,4-oxazepane;hydrochloride?
The InChIKey is NIFQGPSAIQKJSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10F3NO.ClH/c7-6(8,9)5-1-3-11-4-2-10-5;/h5,10H,1-4H2;1H.
What are the key properties of 5-(trifluoromethyl)-1,4-oxazepane;hydrochloride?
5-(trifluoromethyl)-1,4-oxazepane;hydrochloride has a molecular weight of 205.61 g/mol, XLogP of 1.35, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(trifluoromethyl)-1,4-oxazepane;hydrochloride is sourced from PubChem (CID 138991207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).