2-but-2-ynyl-2-fluoropropane-1,3-diamine

C7H13FN2 — CID 122239559

IUPAC2-but-2-ynyl-2-fluoropropane-1,3-diamine
SMILESCC#CCC(F)(CN)CN
InChIInChI=1S/C7H13FN2/c1-2-3-4-7(8,5-9)6-10/h4-6,9-10H2,1H3
InChIKeyVZJTZGJGXBRMSR-UHFFFAOYSA-N
MW144.19 g/mol
LogP0.03
Rot. Bonds3

About 2-but-2-ynyl-2-fluoropropane-1,3-diamine

2-but-2-ynyl-2-fluoropropane-1,3-diamine (PubChem CID 122239559) has the molecular formula C7H13FN2 and a molecular weight of 144.19 g/mol. Its IUPAC name is 2-but-2-ynyl-2-fluoropropane-1,3-diamine.

Molecular Properties

Compound Name2-but-2-ynyl-2-fluoropropane-1,3-diamine
PubChem CID122239559
Molecular FormulaC7H13FN2
Molecular Weight144.19 g/mol
Exact Mass144.11
IUPAC Name2-but-2-ynyl-2-fluoropropane-1,3-diamine
SMILESCC#CCC(F)(CN)CN
InChIInChI=1S/C7H13FN2/c1-2-3-4-7(8,5-9)6-10/h4-6,9-10H2,1H3
InChIKeyVZJTZGJGXBRMSR-UHFFFAOYSA-N
XLogP0.03
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.19
LogP ≤ 50.03
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-but-2-ynyl-2-fluoropropane-1,3-diamine?
The IUPAC name of 2-but-2-ynyl-2-fluoropropane-1,3-diamine (CID 122239559) is 2-but-2-ynyl-2-fluoropropane-1,3-diamine.
What is the SMILES notation for 2-but-2-ynyl-2-fluoropropane-1,3-diamine?
The canonical SMILES for 2-but-2-ynyl-2-fluoropropane-1,3-diamine is CC#CCC(F)(CN)CN.
What is the InChIKey of 2-but-2-ynyl-2-fluoropropane-1,3-diamine?
The InChIKey is VZJTZGJGXBRMSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13FN2/c1-2-3-4-7(8,5-9)6-10/h4-6,9-10H2,1H3.
What are the key properties of 2-but-2-ynyl-2-fluoropropane-1,3-diamine?
2-but-2-ynyl-2-fluoropropane-1,3-diamine has a molecular weight of 144.19 g/mol, XLogP of 0.03, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-but-2-ynyl-2-fluoropropane-1,3-diamine is sourced from PubChem (CID 122239559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).