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

C7H15Cl2FN2 — CID 122239558

IUPAC2-but-2-ynyl-2-fluoropropane-1,3-diamine;dihydrochloride
SMILESCC#CCC(F)(CN)CN.Cl.Cl
InChIInChI=1S/C7H13FN2.2ClH/c1-2-3-4-7(8,5-9)6-10;;/h4-6,9-10H2,1H3;2*1H
InChIKeyQRWDXXHJCCBAMW-UHFFFAOYSA-N
MW217.11 g/mol
LogP0.87
Rot. Bonds3

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

2-but-2-ynyl-2-fluoropropane-1,3-diamine;dihydrochloride (PubChem CID 122239558) has the molecular formula C7H15Cl2FN2 and a molecular weight of 217.11 g/mol. Its IUPAC name is 2-but-2-ynyl-2-fluoropropane-1,3-diamine;dihydrochloride.

Molecular Properties

Compound Name2-but-2-ynyl-2-fluoropropane-1,3-diamine;dihydrochloride
PubChem CID122239558
Molecular FormulaC7H15Cl2FN2
Molecular Weight217.11 g/mol
Exact Mass216.06
IUPAC Name2-but-2-ynyl-2-fluoropropane-1,3-diamine;dihydrochloride
SMILESCC#CCC(F)(CN)CN.Cl.Cl
InChIInChI=1S/C7H13FN2.2ClH/c1-2-3-4-7(8,5-9)6-10;;/h4-6,9-10H2,1H3;2*1H
InChIKeyQRWDXXHJCCBAMW-UHFFFAOYSA-N
XLogP0.87
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.11
LogP ≤ 50.87
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;dihydrochloride?
The IUPAC name of 2-but-2-ynyl-2-fluoropropane-1,3-diamine;dihydrochloride (CID 122239558) is 2-but-2-ynyl-2-fluoropropane-1,3-diamine;dihydrochloride.
What is the SMILES notation for 2-but-2-ynyl-2-fluoropropane-1,3-diamine;dihydrochloride?
The canonical SMILES for 2-but-2-ynyl-2-fluoropropane-1,3-diamine;dihydrochloride is CC#CCC(F)(CN)CN.Cl.Cl.
What is the InChIKey of 2-but-2-ynyl-2-fluoropropane-1,3-diamine;dihydrochloride?
The InChIKey is QRWDXXHJCCBAMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13FN2.2ClH/c1-2-3-4-7(8,5-9)6-10;;/h4-6,9-10H2,1H3;2*1H.
What are the key properties of 2-but-2-ynyl-2-fluoropropane-1,3-diamine;dihydrochloride?
2-but-2-ynyl-2-fluoropropane-1,3-diamine;dihydrochloride has a molecular weight of 217.11 g/mol, XLogP of 0.87, 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;dihydrochloride is sourced from PubChem (CID 122239558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).