2-fluoro-2-prop-2-ynylpropane-1,3-diamine;dihydrochloride

C6H13Cl2FN2 — CID 122239546

IUPAC2-fluoro-2-prop-2-ynylpropane-1,3-diamine;dihydrochloride
SMILESC#CCC(F)(CN)CN.Cl.Cl
InChIInChI=1S/C6H11FN2.2ClH/c1-2-3-6(7,4-8)5-9;;/h1H,3-5,8-9H2;2*1H
InChIKeyJIOPIOVMHXBBNS-UHFFFAOYSA-N
MW203.09 g/mol
LogP0.48
Rot. Bonds3

About 2-fluoro-2-prop-2-ynylpropane-1,3-diamine;dihydrochloride

2-fluoro-2-prop-2-ynylpropane-1,3-diamine;dihydrochloride (PubChem CID 122239546) has the molecular formula C6H13Cl2FN2 and a molecular weight of 203.09 g/mol. Its IUPAC name is 2-fluoro-2-prop-2-ynylpropane-1,3-diamine;dihydrochloride.

Molecular Properties

Compound Name2-fluoro-2-prop-2-ynylpropane-1,3-diamine;dihydrochloride
PubChem CID122239546
Molecular FormulaC6H13Cl2FN2
Molecular Weight203.09 g/mol
Exact Mass202.04
IUPAC Name2-fluoro-2-prop-2-ynylpropane-1,3-diamine;dihydrochloride
SMILESC#CCC(F)(CN)CN.Cl.Cl
InChIInChI=1S/C6H11FN2.2ClH/c1-2-3-6(7,4-8)5-9;;/h1H,3-5,8-9H2;2*1H
InChIKeyJIOPIOVMHXBBNS-UHFFFAOYSA-N
XLogP0.48
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.09
LogP ≤ 50.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-2-prop-2-ynylpropane-1,3-diamine;dihydrochloride?
The IUPAC name of 2-fluoro-2-prop-2-ynylpropane-1,3-diamine;dihydrochloride (CID 122239546) is 2-fluoro-2-prop-2-ynylpropane-1,3-diamine;dihydrochloride.
What is the SMILES notation for 2-fluoro-2-prop-2-ynylpropane-1,3-diamine;dihydrochloride?
The canonical SMILES for 2-fluoro-2-prop-2-ynylpropane-1,3-diamine;dihydrochloride is C#CCC(F)(CN)CN.Cl.Cl.
What is the InChIKey of 2-fluoro-2-prop-2-ynylpropane-1,3-diamine;dihydrochloride?
The InChIKey is JIOPIOVMHXBBNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11FN2.2ClH/c1-2-3-6(7,4-8)5-9;;/h1H,3-5,8-9H2;2*1H.
What are the key properties of 2-fluoro-2-prop-2-ynylpropane-1,3-diamine;dihydrochloride?
2-fluoro-2-prop-2-ynylpropane-1,3-diamine;dihydrochloride has a molecular weight of 203.09 g/mol, XLogP of 0.48, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-2-prop-2-ynylpropane-1,3-diamine;dihydrochloride is sourced from PubChem (CID 122239546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).