1-(3,3-difluorocyclobutyl)-N,N-dimethylmethanamine oxide;hydrate

C7H15F2NO2 — CID 86636558

IUPAC1-(3,3-difluorocyclobutyl)-N,N-dimethylmethanamine oxide;hydrate
SMILESC[N+](C)([O-])CC1CC(F)(F)C1.O
InChIInChI=1S/C7H13F2NO.H2O/c1-10(2,11)5-6-3-7(8,9)4-6;/h6H,3-5H2,1-2H3;1H2
InChIKeyPPCITCICHACWKH-UHFFFAOYSA-N
MW183.20 g/mol
LogP0.78
Rot. Bonds2

About 1-(3,3-difluorocyclobutyl)-N,N-dimethylmethanamine oxide;hydrate

1-(3,3-difluorocyclobutyl)-N,N-dimethylmethanamine oxide;hydrate (PubChem CID 86636558) has the molecular formula C7H15F2NO2 and a molecular weight of 183.20 g/mol. Its IUPAC name is 1-(3,3-difluorocyclobutyl)-N,N-dimethylmethanamine oxide;hydrate.

Molecular Properties

Compound Name1-(3,3-difluorocyclobutyl)-N,N-dimethylmethanamine oxide;hydrate
PubChem CID86636558
Molecular FormulaC7H15F2NO2
Molecular Weight183.20 g/mol
Exact Mass183.11
IUPAC Name1-(3,3-difluorocyclobutyl)-N,N-dimethylmethanamine oxide;hydrate
SMILESC[N+](C)([O-])CC1CC(F)(F)C1.O
InChIInChI=1S/C7H13F2NO.H2O/c1-10(2,11)5-6-3-7(8,9)4-6;/h6H,3-5H2,1-2H3;1H2
InChIKeyPPCITCICHACWKH-UHFFFAOYSA-N
XLogP0.78
TPSA54.56 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.20
LogP ≤ 50.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3,3-difluorocyclobutyl)-N,N-dimethylmethanamine oxide;hydrate?
The IUPAC name of 1-(3,3-difluorocyclobutyl)-N,N-dimethylmethanamine oxide;hydrate (CID 86636558) is 1-(3,3-difluorocyclobutyl)-N,N-dimethylmethanamine oxide;hydrate.
What is the SMILES notation for 1-(3,3-difluorocyclobutyl)-N,N-dimethylmethanamine oxide;hydrate?
The canonical SMILES for 1-(3,3-difluorocyclobutyl)-N,N-dimethylmethanamine oxide;hydrate is C[N+](C)([O-])CC1CC(F)(F)C1.O.
What is the InChIKey of 1-(3,3-difluorocyclobutyl)-N,N-dimethylmethanamine oxide;hydrate?
The InChIKey is PPCITCICHACWKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13F2NO.H2O/c1-10(2,11)5-6-3-7(8,9)4-6;/h6H,3-5H2,1-2H3;1H2.
What are the key properties of 1-(3,3-difluorocyclobutyl)-N,N-dimethylmethanamine oxide;hydrate?
1-(3,3-difluorocyclobutyl)-N,N-dimethylmethanamine oxide;hydrate has a molecular weight of 183.20 g/mol, XLogP of 0.78, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-difluorocyclobutyl)-N,N-dimethylmethanamine oxide;hydrate is sourced from PubChem (CID 86636558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).