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

C10H13ClFN3 — CID 130671020

IUPAC4-chloro-1-(5-fluoropyrimidin-2-yl)azepane
SMILESFc1cnc(N2CCCC(Cl)CC2)nc1
InChIInChI=1S/C10H13ClFN3/c11-8-2-1-4-15(5-3-8)10-13-6-9(12)7-14-10/h6-8H,1-5H2
InChIKeyGTJZHJBLJNTQFH-UHFFFAOYSA-N
MW229.69 g/mol
LogP2.21
Rot. Bonds1

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

4-chloro-1-(5-fluoropyrimidin-2-yl)azepane (PubChem CID 130671020) has the molecular formula C10H13ClFN3 and a molecular weight of 229.69 g/mol. Its IUPAC name is 4-chloro-1-(5-fluoropyrimidin-2-yl)azepane.

Molecular Properties

Compound Name4-chloro-1-(5-fluoropyrimidin-2-yl)azepane
PubChem CID130671020
Molecular FormulaC10H13ClFN3
Molecular Weight229.69 g/mol
Exact Mass229.08
IUPAC Name4-chloro-1-(5-fluoropyrimidin-2-yl)azepane
SMILESFc1cnc(N2CCCC(Cl)CC2)nc1
InChIInChI=1S/C10H13ClFN3/c11-8-2-1-4-15(5-3-8)10-13-6-9(12)7-14-10/h6-8H,1-5H2
InChIKeyGTJZHJBLJNTQFH-UHFFFAOYSA-N
XLogP2.21
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 ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-fluoro-2-pyrrolidin-1-ylpyrimidine
CID 91819592
2-(3-chloropyrrolidin-1-yl)-5-fluoropyrimidine
CID 104606673
4-chloro-1-(5-fluoro-2-pyridinyl)azepane
CID 131020139
1-[1-(5-fluoropyrimidin-2-yl)piperidin-3-yl]ethanone
CID 104606096
S-[(3S)-1-(5-fluoropyrimidin-2-yl)piperidin-3-yl]thiohydroxylamine
CID 134532144
fluoro 1-(5-fluoropyrimidin-2-yl)piperidine-4-carboxylate
CID 175026112
5-fluoro-2-(4-piperidin-1-ylsulfonylpiperidin-1-yl)pyrimidine
CID 146140740
5-fluoro-2-(4-pyrimidin-2-ylpiperidin-1-yl)pyrimidine
CID 138050657
5-fluoro-2-(3-methoxypiperidin-1-yl)pyrimidine
CID 134532206
N-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]methyl]cyclobutanecarboxamide
CID 91814073
1-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]ethanol
CID 103826127
2-[4-(1-bromoethyl)piperidin-1-yl]-5-fluoropyrimidine
CID 106838724

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-(5-fluoropyrimidin-2-yl)azepane?
The IUPAC name of 4-chloro-1-(5-fluoropyrimidin-2-yl)azepane (CID 130671020) is 4-chloro-1-(5-fluoropyrimidin-2-yl)azepane.
What is the SMILES notation for 4-chloro-1-(5-fluoropyrimidin-2-yl)azepane?
The canonical SMILES for 4-chloro-1-(5-fluoropyrimidin-2-yl)azepane is Fc1cnc(N2CCCC(Cl)CC2)nc1.
What is the InChIKey of 4-chloro-1-(5-fluoropyrimidin-2-yl)azepane?
The InChIKey is GTJZHJBLJNTQFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClFN3/c11-8-2-1-4-15(5-3-8)10-13-6-9(12)7-14-10/h6-8H,1-5H2.
What are the key properties of 4-chloro-1-(5-fluoropyrimidin-2-yl)azepane?
4-chloro-1-(5-fluoropyrimidin-2-yl)azepane has a molecular weight of 229.69 g/mol, XLogP of 2.21, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-(5-fluoropyrimidin-2-yl)azepane is sourced from PubChem (CID 130671020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).