2-(2,2,3,3-tetrafluoropropoxymethyl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione

C13H16F4N2OS — CID 106478693

IUPAC2-(2,2,3,3-tetrafluoropropoxymethyl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione
SMILESFC(F)C(F)(F)COCc1nc(=S)c2c([nH]1)CCCCC2
InChIInChI=1S/C13H16F4N2OS/c14-12(15)13(16,17)7-20-6-10-18-9-5-3-1-2-4-8(9)11(21)19-10/h12H,1-7H2,(H,18,19,21)
InChIKeyQLISETKWUUAJFQ-UHFFFAOYSA-N
MW324.34 g/mol
LogP3.83
Rot. Bonds5

About 2-(2,2,3,3-tetrafluoropropoxymethyl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione

2-(2,2,3,3-tetrafluoropropoxymethyl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione (PubChem CID 106478693) has the molecular formula C13H16F4N2OS and a molecular weight of 324.34 g/mol. Its IUPAC name is 2-(2,2,3,3-tetrafluoropropoxymethyl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione.

Molecular Properties

Compound Name2-(2,2,3,3-tetrafluoropropoxymethyl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione
PubChem CID106478693
Molecular FormulaC13H16F4N2OS
Molecular Weight324.34 g/mol
Exact Mass324.09
IUPAC Name2-(2,2,3,3-tetrafluoropropoxymethyl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione
SMILESFC(F)C(F)(F)COCc1nc(=S)c2c([nH]1)CCCCC2
InChIInChI=1S/C13H16F4N2OS/c14-12(15)13(16,17)7-20-6-10-18-9-5-3-1-2-4-8(9)11(21)19-10/h12H,1-7H2,(H,18,19,21)
InChIKeyQLISETKWUUAJFQ-UHFFFAOYSA-N
XLogP3.83
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.34
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-ethyl-6-methyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidine-4-thione
CID 106476929
5-ethyl-6-methyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidine-4-thione
CID 106476964
2-(2,2,3,3-tetrafluoropropoxymethyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
CID 106477179
2-(2,2,2-trifluoroethoxymethyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
CID 106477214
2-(2,2,3,3-Tetrafluoropropoxymethyl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione
CID 106477432
2-(2,2,2-Trifluoroethoxymethyl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione
CID 106477469
6-methyl-5-propan-2-yl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidine-4-thione
CID 106477932
6-ethyl-5-methyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidine-4-thione
CID 106478186
2-[2-(2,2,2-Trifluoroethoxy)ethyl]-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione
CID 106478644
2-[2-(2,2-Difluoroethoxy)ethyl]-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione
CID 106478645
2-(2,2,2-Trifluoroethoxymethyl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione
CID 106478729
2-[2-(2,2-difluoroethoxy)ethyl]-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
CID 113839181

Frequently Asked Questions

What is the IUPAC name of 2-(2,2,3,3-tetrafluoropropoxymethyl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione?
The IUPAC name of 2-(2,2,3,3-tetrafluoropropoxymethyl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione (CID 106478693) is 2-(2,2,3,3-tetrafluoropropoxymethyl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione.
What is the SMILES notation for 2-(2,2,3,3-tetrafluoropropoxymethyl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione?
The canonical SMILES for 2-(2,2,3,3-tetrafluoropropoxymethyl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione is FC(F)C(F)(F)COCc1nc(=S)c2c([nH]1)CCCCC2.
What is the InChIKey of 2-(2,2,3,3-tetrafluoropropoxymethyl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione?
The InChIKey is QLISETKWUUAJFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F4N2OS/c14-12(15)13(16,17)7-20-6-10-18-9-5-3-1-2-4-8(9)11(21)19-10/h12H,1-7H2,(H,18,19,21).
What are the key properties of 2-(2,2,3,3-tetrafluoropropoxymethyl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione?
2-(2,2,3,3-tetrafluoropropoxymethyl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione has a molecular weight of 324.34 g/mol, XLogP of 3.83, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2,3,3-tetrafluoropropoxymethyl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione is sourced from PubChem (CID 106478693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).