fluoromethyl-dimethyl-(2-methylidene-3-oxobutyl)azanium

C8H15FNO+ — CID 163968867

IUPACfluoromethyl-dimethyl-(2-methylidene-3-oxobutyl)azanium
SMILESC=C(C[N+](C)(C)CF)C(C)=O
InChIInChI=1S/C8H15FNO/c1-7(8(2)11)5-10(3,4)6-9/h1,5-6H2,2-4H3/q+1
InChIKeyPTAUJPTZXRXDRU-UHFFFAOYSA-N
MW160.21 g/mol
LogP1.13
Rot. Bonds4

About fluoromethyl-dimethyl-(2-methylidene-3-oxobutyl)azanium

fluoromethyl-dimethyl-(2-methylidene-3-oxobutyl)azanium (PubChem CID 163968867) has the molecular formula C8H15FNO+ and a molecular weight of 160.21 g/mol. Its IUPAC name is fluoromethyl-dimethyl-(2-methylidene-3-oxobutyl)azanium.

Molecular Properties

Compound Namefluoromethyl-dimethyl-(2-methylidene-3-oxobutyl)azanium
PubChem CID163968867
Molecular FormulaC8H15FNO+
Molecular Weight160.21 g/mol
Exact Mass160.11
IUPAC Namefluoromethyl-dimethyl-(2-methylidene-3-oxobutyl)azanium
SMILESC=C(C[N+](C)(C)CF)C(C)=O
InChIInChI=1S/C8H15FNO/c1-7(8(2)11)5-10(3,4)6-9/h1,5-6H2,2-4H3/q+1
InChIKeyPTAUJPTZXRXDRU-UHFFFAOYSA-N
XLogP1.13
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.21
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of fluoromethyl-dimethyl-(2-methylidene-3-oxobutyl)azanium?
The IUPAC name of fluoromethyl-dimethyl-(2-methylidene-3-oxobutyl)azanium (CID 163968867) is fluoromethyl-dimethyl-(2-methylidene-3-oxobutyl)azanium.
What is the SMILES notation for fluoromethyl-dimethyl-(2-methylidene-3-oxobutyl)azanium?
The canonical SMILES for fluoromethyl-dimethyl-(2-methylidene-3-oxobutyl)azanium is C=C(C[N+](C)(C)CF)C(C)=O.
What is the InChIKey of fluoromethyl-dimethyl-(2-methylidene-3-oxobutyl)azanium?
The InChIKey is PTAUJPTZXRXDRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15FNO/c1-7(8(2)11)5-10(3,4)6-9/h1,5-6H2,2-4H3/q+1.
What are the key properties of fluoromethyl-dimethyl-(2-methylidene-3-oxobutyl)azanium?
fluoromethyl-dimethyl-(2-methylidene-3-oxobutyl)azanium has a molecular weight of 160.21 g/mol, XLogP of 1.13, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for fluoromethyl-dimethyl-(2-methylidene-3-oxobutyl)azanium is sourced from PubChem (CID 163968867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).