(3-fluoropropanoylamino)methyl-trimethylazanium

C7H16FN2O+ — CID 58850928

IUPAC(3-fluoropropanoylamino)methyl-trimethylazanium
SMILESC[N+](C)(C)CNC(=O)CCF
InChIInChI=1S/C7H15FN2O/c1-10(2,3)6-9-7(11)4-5-8/h4-6H2,1-3H3/p+1
InChIKeyWMTBDSWVNJQEOB-UHFFFAOYSA-O
MW163.22 g/mol
LogP0.13
Rot. Bonds4

About (3-fluoropropanoylamino)methyl-trimethylazanium

(3-fluoropropanoylamino)methyl-trimethylazanium (PubChem CID 58850928) has the molecular formula C7H16FN2O+ and a molecular weight of 163.22 g/mol. Its IUPAC name is (3-fluoropropanoylamino)methyl-trimethylazanium.

Molecular Properties

Compound Name(3-fluoropropanoylamino)methyl-trimethylazanium
PubChem CID58850928
Molecular FormulaC7H16FN2O+
Molecular Weight163.22 g/mol
Exact Mass163.12
IUPAC Name(3-fluoropropanoylamino)methyl-trimethylazanium
SMILESC[N+](C)(C)CNC(=O)CCF
InChIInChI=1S/C7H15FN2O/c1-10(2,3)6-9-7(11)4-5-8/h4-6H2,1-3H3/p+1
InChIKeyWMTBDSWVNJQEOB-UHFFFAOYSA-O
XLogP0.13
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.22
LogP ≤ 50.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3-fluoropropanoylamino)methyl-trimethylazanium?
The IUPAC name of (3-fluoropropanoylamino)methyl-trimethylazanium (CID 58850928) is (3-fluoropropanoylamino)methyl-trimethylazanium.
What is the SMILES notation for (3-fluoropropanoylamino)methyl-trimethylazanium?
The canonical SMILES for (3-fluoropropanoylamino)methyl-trimethylazanium is C[N+](C)(C)CNC(=O)CCF.
What is the InChIKey of (3-fluoropropanoylamino)methyl-trimethylazanium?
The InChIKey is WMTBDSWVNJQEOB-UHFFFAOYSA-O. The full InChI is InChI=1S/C7H15FN2O/c1-10(2,3)6-9-7(11)4-5-8/h4-6H2,1-3H3/p+1.
What are the key properties of (3-fluoropropanoylamino)methyl-trimethylazanium?
(3-fluoropropanoylamino)methyl-trimethylazanium has a molecular weight of 163.22 g/mol, XLogP of 0.13, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluoropropanoylamino)methyl-trimethylazanium is sourced from PubChem (CID 58850928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).