2-chloro-4-(1-cycloheptyl-2,2,2-trifluoroethoxy)-5-fluoropyrimidine

C13H15ClF4N2O — CID 143519612

IUPAC2-chloro-4-(1-cycloheptyl-2,2,2-trifluoroethoxy)-5-fluoropyrimidine
SMILESFc1cnc(Cl)nc1OC(C1CCCCCC1)C(F)(F)F
InChIInChI=1S/C13H15ClF4N2O/c14-12-19-7-9(15)11(20-12)21-10(13(16,17)18)8-5-3-1-2-4-6-8/h7-8,10H,1-6H2
InChIKeyYIVQLMKYFFVZDE-UHFFFAOYSA-N
MW326.72 g/mol
LogP4.55
Rot. Bonds3

About 2-chloro-4-(1-cycloheptyl-2,2,2-trifluoroethoxy)-5-fluoropyrimidine

2-chloro-4-(1-cycloheptyl-2,2,2-trifluoroethoxy)-5-fluoropyrimidine (PubChem CID 143519612) has the molecular formula C13H15ClF4N2O and a molecular weight of 326.72 g/mol. Its IUPAC name is 2-chloro-4-(1-cycloheptyl-2,2,2-trifluoroethoxy)-5-fluoropyrimidine.

Molecular Properties

Compound Name2-chloro-4-(1-cycloheptyl-2,2,2-trifluoroethoxy)-5-fluoropyrimidine
PubChem CID143519612
Molecular FormulaC13H15ClF4N2O
Molecular Weight326.72 g/mol
Exact Mass326.08
IUPAC Name2-chloro-4-(1-cycloheptyl-2,2,2-trifluoroethoxy)-5-fluoropyrimidine
SMILESFc1cnc(Cl)nc1OC(C1CCCCCC1)C(F)(F)F
InChIInChI=1S/C13H15ClF4N2O/c14-12-19-7-9(15)11(20-12)21-10(13(16,17)18)8-5-3-1-2-4-6-8/h7-8,10H,1-6H2
InChIKeyYIVQLMKYFFVZDE-UHFFFAOYSA-N
XLogP4.55
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.72
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(1-cycloheptyl-2,2,2-trifluoroethoxy)-5-fluoropyrimidine?
The IUPAC name of 2-chloro-4-(1-cycloheptyl-2,2,2-trifluoroethoxy)-5-fluoropyrimidine (CID 143519612) is 2-chloro-4-(1-cycloheptyl-2,2,2-trifluoroethoxy)-5-fluoropyrimidine.
What is the SMILES notation for 2-chloro-4-(1-cycloheptyl-2,2,2-trifluoroethoxy)-5-fluoropyrimidine?
The canonical SMILES for 2-chloro-4-(1-cycloheptyl-2,2,2-trifluoroethoxy)-5-fluoropyrimidine is Fc1cnc(Cl)nc1OC(C1CCCCCC1)C(F)(F)F.
What is the InChIKey of 2-chloro-4-(1-cycloheptyl-2,2,2-trifluoroethoxy)-5-fluoropyrimidine?
The InChIKey is YIVQLMKYFFVZDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClF4N2O/c14-12-19-7-9(15)11(20-12)21-10(13(16,17)18)8-5-3-1-2-4-6-8/h7-8,10H,1-6H2.
What are the key properties of 2-chloro-4-(1-cycloheptyl-2,2,2-trifluoroethoxy)-5-fluoropyrimidine?
2-chloro-4-(1-cycloheptyl-2,2,2-trifluoroethoxy)-5-fluoropyrimidine has a molecular weight of 326.72 g/mol, XLogP of 4.55, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(1-cycloheptyl-2,2,2-trifluoroethoxy)-5-fluoropyrimidine is sourced from PubChem (CID 143519612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).