[2-(azaniumylmethyl)-3-fluoropropyl]azanium

C4H13FN2+2 — CID 25200997

IUPAC[2-(azaniumylmethyl)-3-fluoropropyl]azanium
SMILES[NH3+]CC(C[NH3+])CF
InChIInChI=1S/C4H11FN2/c5-1-4(2-6)3-7/h4H,1-3,6-7H2/p+2
InChIKeyMLGYPSMVMFEFLH-UHFFFAOYSA-P
MW108.16 g/mol
LogP-1.94
Rot. Bonds3

About [2-(azaniumylmethyl)-3-fluoropropyl]azanium

[2-(azaniumylmethyl)-3-fluoropropyl]azanium (PubChem CID 25200997) has the molecular formula C4H13FN2+2 and a molecular weight of 108.16 g/mol. Its IUPAC name is [2-(azaniumylmethyl)-3-fluoropropyl]azanium.

Molecular Properties

Compound Name[2-(azaniumylmethyl)-3-fluoropropyl]azanium
PubChem CID25200997
Molecular FormulaC4H13FN2+2
Molecular Weight108.16 g/mol
Exact Mass108.11
IUPAC Name[2-(azaniumylmethyl)-3-fluoropropyl]azanium
SMILES[NH3+]CC(C[NH3+])CF
InChIInChI=1S/C4H11FN2/c5-1-4(2-6)3-7/h4H,1-3,6-7H2/p+2
InChIKeyMLGYPSMVMFEFLH-UHFFFAOYSA-P
XLogP-1.94
TPSA55.28 Ų
H-Bond Donors2
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500108.16
LogP ≤ 5-1.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of [2-(azaniumylmethyl)-3-fluoropropyl]azanium?
The IUPAC name of [2-(azaniumylmethyl)-3-fluoropropyl]azanium (CID 25200997) is [2-(azaniumylmethyl)-3-fluoropropyl]azanium.
What is the SMILES notation for [2-(azaniumylmethyl)-3-fluoropropyl]azanium?
The canonical SMILES for [2-(azaniumylmethyl)-3-fluoropropyl]azanium is [NH3+]CC(C[NH3+])CF.
What is the InChIKey of [2-(azaniumylmethyl)-3-fluoropropyl]azanium?
The InChIKey is MLGYPSMVMFEFLH-UHFFFAOYSA-P. The full InChI is InChI=1S/C4H11FN2/c5-1-4(2-6)3-7/h4H,1-3,6-7H2/p+2.
What are the key properties of [2-(azaniumylmethyl)-3-fluoropropyl]azanium?
[2-(azaniumylmethyl)-3-fluoropropyl]azanium has a molecular weight of 108.16 g/mol, XLogP of -1.94, 3 rotatable bonds, 2 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(azaniumylmethyl)-3-fluoropropyl]azanium is sourced from PubChem (CID 25200997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).