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

C12H14ClF3N2O — CID 103473543

IUPAC4-chloro-2-(2,2,2-trifluoroethoxymethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine
SMILESFC(F)(F)COCc1nc(Cl)c2c(n1)CCCCC2
InChIInChI=1S/C12H14ClF3N2O/c13-11-8-4-2-1-3-5-9(8)17-10(18-11)6-19-7-12(14,15)16/h1-7H2
InChIKeyHLQHMDDAXARJAP-UHFFFAOYSA-N
MW294.70 g/mol
LogP3.48
Rot. Bonds3

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

4-chloro-2-(2,2,2-trifluoroethoxymethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine (PubChem CID 103473543) has the molecular formula C12H14ClF3N2O and a molecular weight of 294.70 g/mol. Its IUPAC name is 4-chloro-2-(2,2,2-trifluoroethoxymethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine.

Molecular Properties

Compound Name4-chloro-2-(2,2,2-trifluoroethoxymethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine
PubChem CID103473543
Molecular FormulaC12H14ClF3N2O
Molecular Weight294.70 g/mol
Exact Mass294.07
IUPAC Name4-chloro-2-(2,2,2-trifluoroethoxymethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine
SMILESFC(F)(F)COCc1nc(Cl)c2c(n1)CCCCC2
InChIInChI=1S/C12H14ClF3N2O/c13-11-8-4-2-1-3-5-9(8)17-10(18-11)6-19-7-12(14,15)16/h1-7H2
InChIKeyHLQHMDDAXARJAP-UHFFFAOYSA-N
XLogP3.48
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.70
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(2,2,2-trifluoroethoxymethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine?
The IUPAC name of 4-chloro-2-(2,2,2-trifluoroethoxymethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine (CID 103473543) is 4-chloro-2-(2,2,2-trifluoroethoxymethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine.
What is the SMILES notation for 4-chloro-2-(2,2,2-trifluoroethoxymethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine?
The canonical SMILES for 4-chloro-2-(2,2,2-trifluoroethoxymethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine is FC(F)(F)COCc1nc(Cl)c2c(n1)CCCCC2.
What is the InChIKey of 4-chloro-2-(2,2,2-trifluoroethoxymethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine?
The InChIKey is HLQHMDDAXARJAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClF3N2O/c13-11-8-4-2-1-3-5-9(8)17-10(18-11)6-19-7-12(14,15)16/h1-7H2.
What are the key properties of 4-chloro-2-(2,2,2-trifluoroethoxymethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine?
4-chloro-2-(2,2,2-trifluoroethoxymethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine has a molecular weight of 294.70 g/mol, XLogP of 3.48, 3 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-trifluoroethoxymethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine is sourced from PubChem (CID 103473543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).