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

C11H12ClF3N2 — CID 63350987

IUPAC4-chloro-2-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine
SMILESFC(F)(F)Cc1nc(Cl)c2c(n1)CCCCC2
InChIInChI=1S/C11H12ClF3N2/c12-10-7-4-2-1-3-5-8(7)16-9(17-10)6-11(13,14)15/h1-6H2
InChIKeyYNEFXYFFBBCHGA-UHFFFAOYSA-N
MW264.68 g/mol
LogP3.50
Rot. Bonds1

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

4-chloro-2-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine (PubChem CID 63350987) has the molecular formula C11H12ClF3N2 and a molecular weight of 264.68 g/mol. Its IUPAC name is 4-chloro-2-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine.

Molecular Properties

Compound Name4-chloro-2-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine
PubChem CID63350987
Molecular FormulaC11H12ClF3N2
Molecular Weight264.68 g/mol
Exact Mass264.06
IUPAC Name4-chloro-2-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine
SMILESFC(F)(F)Cc1nc(Cl)c2c(n1)CCCCC2
InChIInChI=1S/C11H12ClF3N2/c12-10-7-4-2-1-3-5-8(7)16-9(17-10)6-11(13,14)15/h1-6H2
InChIKeyYNEFXYFFBBCHGA-UHFFFAOYSA-N
XLogP3.50
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.68
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine?
The IUPAC name of 4-chloro-2-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine (CID 63350987) is 4-chloro-2-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine.
What is the SMILES notation for 4-chloro-2-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine?
The canonical SMILES for 4-chloro-2-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine is FC(F)(F)Cc1nc(Cl)c2c(n1)CCCCC2.
What is the InChIKey of 4-chloro-2-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine?
The InChIKey is YNEFXYFFBBCHGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClF3N2/c12-10-7-4-2-1-3-5-8(7)16-9(17-10)6-11(13,14)15/h1-6H2.
What are the key properties of 4-chloro-2-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine?
4-chloro-2-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine has a molecular weight of 264.68 g/mol, XLogP of 3.50, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine is sourced from PubChem (CID 63350987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).