(S)-fluoromethyl-(2-hydroxyethyl)-methyl-prop-2-ynylazanium iodide

C7H13FINO — CID 146629336

IUPAC(S)-fluoromethyl-(2-hydroxyethyl)-methyl-prop-2-ynylazanium iodide
SMILESC#CC[N@+](C)(CF)CCO.[I-]
InChIInChI=1S/C7H13FNO.HI/c1-3-4-9(2,7-8)5-6-10;/h1,10H,4-7H2,2H3;1H/q+1;/p-1/t9-;/m0./s1
InChIKeyFNKMKRKBFMFUDZ-FVGYRXGTSA-M
MW273.09 g/mol
LogP-3.01
Rot. Bonds4

About (S)-fluoromethyl-(2-hydroxyethyl)-methyl-prop-2-ynylazanium iodide

(S)-fluoromethyl-(2-hydroxyethyl)-methyl-prop-2-ynylazanium iodide (PubChem CID 146629336) has the molecular formula C7H13FINO and a molecular weight of 273.09 g/mol. Its IUPAC name is (S)-fluoromethyl-(2-hydroxyethyl)-methyl-prop-2-ynylazanium iodide.

Molecular Properties

Compound Name(S)-fluoromethyl-(2-hydroxyethyl)-methyl-prop-2-ynylazanium iodide
PubChem CID146629336
Molecular FormulaC7H13FINO
Molecular Weight273.09 g/mol
Exact Mass273.00
IUPAC Name(S)-fluoromethyl-(2-hydroxyethyl)-methyl-prop-2-ynylazanium iodide
SMILESC#CC[N@+](C)(CF)CCO.[I-]
InChIInChI=1S/C7H13FNO.HI/c1-3-4-9(2,7-8)5-6-10;/h1,10H,4-7H2,2H3;1H/q+1;/p-1/t9-;/m0./s1
InChIKeyFNKMKRKBFMFUDZ-FVGYRXGTSA-M
XLogP-3.01
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.09
LogP ≤ 5-3.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (S)-fluoromethyl-(2-hydroxyethyl)-methyl-prop-2-ynylazanium iodide?
The IUPAC name of (S)-fluoromethyl-(2-hydroxyethyl)-methyl-prop-2-ynylazanium iodide (CID 146629336) is (S)-fluoromethyl-(2-hydroxyethyl)-methyl-prop-2-ynylazanium iodide.
What is the SMILES notation for (S)-fluoromethyl-(2-hydroxyethyl)-methyl-prop-2-ynylazanium iodide?
The canonical SMILES for (S)-fluoromethyl-(2-hydroxyethyl)-methyl-prop-2-ynylazanium iodide is C#CC[N@+](C)(CF)CCO.[I-].
What is the InChIKey of (S)-fluoromethyl-(2-hydroxyethyl)-methyl-prop-2-ynylazanium iodide?
The InChIKey is FNKMKRKBFMFUDZ-FVGYRXGTSA-M. The full InChI is InChI=1S/C7H13FNO.HI/c1-3-4-9(2,7-8)5-6-10;/h1,10H,4-7H2,2H3;1H/q+1;/p-1/t9-;/m0./s1.
What are the key properties of (S)-fluoromethyl-(2-hydroxyethyl)-methyl-prop-2-ynylazanium iodide?
(S)-fluoromethyl-(2-hydroxyethyl)-methyl-prop-2-ynylazanium iodide has a molecular weight of 273.09 g/mol, XLogP of -3.01, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-fluoromethyl-(2-hydroxyethyl)-methyl-prop-2-ynylazanium iodide is sourced from PubChem (CID 146629336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).