4-chloro-2-(2,2,3,3-tetrafluoropropoxymethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine

C13H15ClF4N2O — CID 103473544

IUPAC4-chloro-2-(2,2,3,3-tetrafluoropropoxymethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine
SMILESFC(F)C(F)(F)COCc1nc(Cl)c2c(n1)CCCCC2
InChIInChI=1S/C13H15ClF4N2O/c14-11-8-4-2-1-3-5-9(8)19-10(20-11)6-21-7-13(17,18)12(15)16/h12H,1-7H2
InChIKeyZIJXOWTXTFTRGP-UHFFFAOYSA-N
MW326.72 g/mol
LogP3.82
Rot. Bonds5

About 4-chloro-2-(2,2,3,3-tetrafluoropropoxymethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine

4-chloro-2-(2,2,3,3-tetrafluoropropoxymethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine (PubChem CID 103473544) has the molecular formula C13H15ClF4N2O and a molecular weight of 326.72 g/mol. Its IUPAC name is 4-chloro-2-(2,2,3,3-tetrafluoropropoxymethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine.

Molecular Properties

Compound Name4-chloro-2-(2,2,3,3-tetrafluoropropoxymethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine
PubChem CID103473544
Molecular FormulaC13H15ClF4N2O
Molecular Weight326.72 g/mol
Exact Mass326.08
IUPAC Name4-chloro-2-(2,2,3,3-tetrafluoropropoxymethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine
SMILESFC(F)C(F)(F)COCc1nc(Cl)c2c(n1)CCCCC2
InChIInChI=1S/C13H15ClF4N2O/c14-11-8-4-2-1-3-5-9(8)19-10(20-11)6-21-7-13(17,18)12(15)16/h12H,1-7H2
InChIKeyZIJXOWTXTFTRGP-UHFFFAOYSA-N
XLogP3.82
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.72
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(2,2,3,3-tetrafluoropropoxymethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine?
The IUPAC name of 4-chloro-2-(2,2,3,3-tetrafluoropropoxymethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine (CID 103473544) is 4-chloro-2-(2,2,3,3-tetrafluoropropoxymethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine.
What is the SMILES notation for 4-chloro-2-(2,2,3,3-tetrafluoropropoxymethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine?
The canonical SMILES for 4-chloro-2-(2,2,3,3-tetrafluoropropoxymethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine is FC(F)C(F)(F)COCc1nc(Cl)c2c(n1)CCCCC2.
What is the InChIKey of 4-chloro-2-(2,2,3,3-tetrafluoropropoxymethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine?
The InChIKey is ZIJXOWTXTFTRGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClF4N2O/c14-11-8-4-2-1-3-5-9(8)19-10(20-11)6-21-7-13(17,18)12(15)16/h12H,1-7H2.
What are the key properties of 4-chloro-2-(2,2,3,3-tetrafluoropropoxymethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine?
4-chloro-2-(2,2,3,3-tetrafluoropropoxymethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine has a molecular weight of 326.72 g/mol, XLogP of 3.82, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(2,2,3,3-tetrafluoropropoxymethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine is sourced from PubChem (CID 103473544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).