4-[2-chloro-2-(3,3-difluorocyclopentyl)ethyl]-6-methoxypyrimidine

C12H15ClF2N2O — CID 114226793

IUPAC4-[2-chloro-2-(3,3-difluorocyclopentyl)ethyl]-6-methoxypyrimidine
SMILESCOc1cc(CC(Cl)C2CCC(F)(F)C2)ncn1
InChIInChI=1S/C12H15ClF2N2O/c1-18-11-5-9(16-7-17-11)4-10(13)8-2-3-12(14,15)6-8/h5,7-8,10H,2-4,6H2,1H3
InChIKeyCWHXESXKJPIFTJ-UHFFFAOYSA-N
MW276.71 g/mol
LogP3.07
Rot. Bonds4

About 4-[2-chloro-2-(3,3-difluorocyclopentyl)ethyl]-6-methoxypyrimidine

4-[2-chloro-2-(3,3-difluorocyclopentyl)ethyl]-6-methoxypyrimidine (PubChem CID 114226793) has the molecular formula C12H15ClF2N2O and a molecular weight of 276.71 g/mol. Its IUPAC name is 4-[2-chloro-2-(3,3-difluorocyclopentyl)ethyl]-6-methoxypyrimidine.

Molecular Properties

Compound Name4-[2-chloro-2-(3,3-difluorocyclopentyl)ethyl]-6-methoxypyrimidine
PubChem CID114226793
Molecular FormulaC12H15ClF2N2O
Molecular Weight276.71 g/mol
Exact Mass276.08
IUPAC Name4-[2-chloro-2-(3,3-difluorocyclopentyl)ethyl]-6-methoxypyrimidine
SMILESCOc1cc(CC(Cl)C2CCC(F)(F)C2)ncn1
InChIInChI=1S/C12H15ClF2N2O/c1-18-11-5-9(16-7-17-11)4-10(13)8-2-3-12(14,15)6-8/h5,7-8,10H,2-4,6H2,1H3
InChIKeyCWHXESXKJPIFTJ-UHFFFAOYSA-N
XLogP3.07
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.71
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-chloro-2-(3,3-difluorocyclopentyl)ethyl]-6-methoxypyrimidine?
The IUPAC name of 4-[2-chloro-2-(3,3-difluorocyclopentyl)ethyl]-6-methoxypyrimidine (CID 114226793) is 4-[2-chloro-2-(3,3-difluorocyclopentyl)ethyl]-6-methoxypyrimidine.
What is the SMILES notation for 4-[2-chloro-2-(3,3-difluorocyclopentyl)ethyl]-6-methoxypyrimidine?
The canonical SMILES for 4-[2-chloro-2-(3,3-difluorocyclopentyl)ethyl]-6-methoxypyrimidine is COc1cc(CC(Cl)C2CCC(F)(F)C2)ncn1.
What is the InChIKey of 4-[2-chloro-2-(3,3-difluorocyclopentyl)ethyl]-6-methoxypyrimidine?
The InChIKey is CWHXESXKJPIFTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClF2N2O/c1-18-11-5-9(16-7-17-11)4-10(13)8-2-3-12(14,15)6-8/h5,7-8,10H,2-4,6H2,1H3.
What are the key properties of 4-[2-chloro-2-(3,3-difluorocyclopentyl)ethyl]-6-methoxypyrimidine?
4-[2-chloro-2-(3,3-difluorocyclopentyl)ethyl]-6-methoxypyrimidine has a molecular weight of 276.71 g/mol, XLogP of 3.07, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-chloro-2-(3,3-difluorocyclopentyl)ethyl]-6-methoxypyrimidine is sourced from PubChem (CID 114226793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).