5-(6-fluorohept-1-ynyl)pyrimidine

C11H13FN2 — CID 142658340

IUPAC5-(6-fluorohept-1-ynyl)pyrimidine
SMILESCC(F)CCCC#Cc1cncnc1
InChIInChI=1S/C11H13FN2/c1-10(12)5-3-2-4-6-11-7-13-9-14-8-11/h7-10H,2-3,5H2,1H3
InChIKeySALQRXUCAZDRQY-UHFFFAOYSA-N
MW192.24 g/mol
LogP2.36
Rot. Bonds3

About 5-(6-fluorohept-1-ynyl)pyrimidine

5-(6-fluorohept-1-ynyl)pyrimidine (PubChem CID 142658340) has the molecular formula C11H13FN2 and a molecular weight of 192.24 g/mol. Its IUPAC name is 5-(6-fluorohept-1-ynyl)pyrimidine.

Molecular Properties

Compound Name5-(6-fluorohept-1-ynyl)pyrimidine
PubChem CID142658340
Molecular FormulaC11H13FN2
Molecular Weight192.24 g/mol
Exact Mass192.11
IUPAC Name5-(6-fluorohept-1-ynyl)pyrimidine
SMILESCC(F)CCCC#Cc1cncnc1
InChIInChI=1S/C11H13FN2/c1-10(12)5-3-2-4-6-11-7-13-9-14-8-11/h7-10H,2-3,5H2,1H3
InChIKeySALQRXUCAZDRQY-UHFFFAOYSA-N
XLogP2.36
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.24
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(6-fluorohept-1-ynyl)pyrimidine?
The IUPAC name of 5-(6-fluorohept-1-ynyl)pyrimidine (CID 142658340) is 5-(6-fluorohept-1-ynyl)pyrimidine.
What is the SMILES notation for 5-(6-fluorohept-1-ynyl)pyrimidine?
The canonical SMILES for 5-(6-fluorohept-1-ynyl)pyrimidine is CC(F)CCCC#Cc1cncnc1.
What is the InChIKey of 5-(6-fluorohept-1-ynyl)pyrimidine?
The InChIKey is SALQRXUCAZDRQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FN2/c1-10(12)5-3-2-4-6-11-7-13-9-14-8-11/h7-10H,2-3,5H2,1H3.
What are the key properties of 5-(6-fluorohept-1-ynyl)pyrimidine?
5-(6-fluorohept-1-ynyl)pyrimidine has a molecular weight of 192.24 g/mol, XLogP of 2.36, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6-fluorohept-1-ynyl)pyrimidine is sourced from PubChem (CID 142658340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).