1-(2-chloro-5-fluoropyrimidin-4-yl)azepane

C10H13ClFN3 — CID 56763781

IUPAC1-(2-chloro-5-fluoropyrimidin-4-yl)azepane
SMILESFc1cnc(Cl)nc1N1CCCCCC1
InChIInChI=1S/C10H13ClFN3/c11-10-13-7-8(12)9(14-10)15-5-3-1-2-4-6-15/h7H,1-6H2
InChIKeyOJIIYIYZHXQQPS-UHFFFAOYSA-N
MW229.69 g/mol
LogP2.65
Rot. Bonds1

About 1-(2-chloro-5-fluoropyrimidin-4-yl)azepane

1-(2-chloro-5-fluoropyrimidin-4-yl)azepane (PubChem CID 56763781) has the molecular formula C10H13ClFN3 and a molecular weight of 229.69 g/mol. Its IUPAC name is 1-(2-chloro-5-fluoropyrimidin-4-yl)azepane.

Molecular Properties

Compound Name1-(2-chloro-5-fluoropyrimidin-4-yl)azepane
PubChem CID56763781
Molecular FormulaC10H13ClFN3
Molecular Weight229.69 g/mol
Exact Mass229.08
IUPAC Name1-(2-chloro-5-fluoropyrimidin-4-yl)azepane
SMILESFc1cnc(Cl)nc1N1CCCCCC1
InChIInChI=1S/C10H13ClFN3/c11-10-13-7-8(12)9(14-10)15-5-3-1-2-4-6-15/h7H,1-6H2
InChIKeyOJIIYIYZHXQQPS-UHFFFAOYSA-N
XLogP2.65
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.69
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-5-fluoropyrimidin-4-yl)azepane?
The IUPAC name of 1-(2-chloro-5-fluoropyrimidin-4-yl)azepane (CID 56763781) is 1-(2-chloro-5-fluoropyrimidin-4-yl)azepane.
What is the SMILES notation for 1-(2-chloro-5-fluoropyrimidin-4-yl)azepane?
The canonical SMILES for 1-(2-chloro-5-fluoropyrimidin-4-yl)azepane is Fc1cnc(Cl)nc1N1CCCCCC1.
What is the InChIKey of 1-(2-chloro-5-fluoropyrimidin-4-yl)azepane?
The InChIKey is OJIIYIYZHXQQPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClFN3/c11-10-13-7-8(12)9(14-10)15-5-3-1-2-4-6-15/h7H,1-6H2.
What are the key properties of 1-(2-chloro-5-fluoropyrimidin-4-yl)azepane?
1-(2-chloro-5-fluoropyrimidin-4-yl)azepane has a molecular weight of 229.69 g/mol, XLogP of 2.65, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-5-fluoropyrimidin-4-yl)azepane is sourced from PubChem (CID 56763781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).