4-chloro-2-[2-(2,2,2-trifluoroethoxy)ethyl]-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine

C13H16ClF3N2O — CID 103146690

IUPAC4-chloro-2-[2-(2,2,2-trifluoroethoxy)ethyl]-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine
SMILESFC(F)(F)COCCc1nc(Cl)c2c(n1)CCCCC2
InChIInChI=1S/C13H16ClF3N2O/c14-12-9-4-2-1-3-5-10(9)18-11(19-12)6-7-20-8-13(15,16)17/h1-8H2
InChIKeyOCFOMYNUJPQYPO-UHFFFAOYSA-N
MW308.73 g/mol
LogP3.52
Rot. Bonds4

About 4-chloro-2-[2-(2,2,2-trifluoroethoxy)ethyl]-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine

4-chloro-2-[2-(2,2,2-trifluoroethoxy)ethyl]-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine (PubChem CID 103146690) has the molecular formula C13H16ClF3N2O and a molecular weight of 308.73 g/mol. Its IUPAC name is 4-chloro-2-[2-(2,2,2-trifluoroethoxy)ethyl]-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine.

Molecular Properties

Compound Name4-chloro-2-[2-(2,2,2-trifluoroethoxy)ethyl]-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine
PubChem CID103146690
Molecular FormulaC13H16ClF3N2O
Molecular Weight308.73 g/mol
Exact Mass308.09
IUPAC Name4-chloro-2-[2-(2,2,2-trifluoroethoxy)ethyl]-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine
SMILESFC(F)(F)COCCc1nc(Cl)c2c(n1)CCCCC2
InChIInChI=1S/C13H16ClF3N2O/c14-12-9-4-2-1-3-5-10(9)18-11(19-12)6-7-20-8-13(15,16)17/h1-8H2
InChIKeyOCFOMYNUJPQYPO-UHFFFAOYSA-N
XLogP3.52
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.73
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-chloro-2-[2-(2,2,2-trifluoroethoxy)ethyl]-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[2-(2,2,2-trifluoroethoxy)ethyl]-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine?
The IUPAC name of 4-chloro-2-[2-(2,2,2-trifluoroethoxy)ethyl]-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine (CID 103146690) is 4-chloro-2-[2-(2,2,2-trifluoroethoxy)ethyl]-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine.
What is the SMILES notation for 4-chloro-2-[2-(2,2,2-trifluoroethoxy)ethyl]-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine?
The canonical SMILES for 4-chloro-2-[2-(2,2,2-trifluoroethoxy)ethyl]-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine is FC(F)(F)COCCc1nc(Cl)c2c(n1)CCCCC2.
What is the InChIKey of 4-chloro-2-[2-(2,2,2-trifluoroethoxy)ethyl]-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine?
The InChIKey is OCFOMYNUJPQYPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClF3N2O/c14-12-9-4-2-1-3-5-10(9)18-11(19-12)6-7-20-8-13(15,16)17/h1-8H2.
What are the key properties of 4-chloro-2-[2-(2,2,2-trifluoroethoxy)ethyl]-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine?
4-chloro-2-[2-(2,2,2-trifluoroethoxy)ethyl]-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine has a molecular weight of 308.73 g/mol, XLogP of 3.52, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[2-(2,2,2-trifluoroethoxy)ethyl]-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine is sourced from PubChem (CID 103146690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).