2-(2,2,2-trifluoroethoxymethyl)-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one

C12H15F3N2O2 — CID 136890421

IUPAC2-(2,2,2-trifluoroethoxymethyl)-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one
SMILESO=c1[nH]c(COCC(F)(F)F)nc2c1CCCCC2
InChIInChI=1S/C12H15F3N2O2/c13-12(14,15)7-19-6-10-16-9-5-3-1-2-4-8(9)11(18)17-10/h1-7H2,(H,16,17,18)
InChIKeySXABLXMUXMXOOR-UHFFFAOYSA-N
MW276.26 g/mol
LogP2.12
Rot. Bonds3

About 2-(2,2,2-trifluoroethoxymethyl)-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one

2-(2,2,2-trifluoroethoxymethyl)-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one (PubChem CID 136890421) has the molecular formula C12H15F3N2O2 and a molecular weight of 276.26 g/mol. Its IUPAC name is 2-(2,2,2-trifluoroethoxymethyl)-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one.

Molecular Properties

Compound Name2-(2,2,2-trifluoroethoxymethyl)-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one
PubChem CID136890421
Molecular FormulaC12H15F3N2O2
Molecular Weight276.26 g/mol
Exact Mass276.11
IUPAC Name2-(2,2,2-trifluoroethoxymethyl)-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one
SMILESO=c1[nH]c(COCC(F)(F)F)nc2c1CCCCC2
InChIInChI=1S/C12H15F3N2O2/c13-12(14,15)7-19-6-10-16-9-5-3-1-2-4-8(9)11(18)17-10/h1-7H2,(H,16,17,18)
InChIKeySXABLXMUXMXOOR-UHFFFAOYSA-N
XLogP2.12
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.26
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-(2,2,2-trifluoroethoxymethyl)-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one with MolForge

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Related Compounds

2-(2,2,2-Trifluoroethyl)-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one
CID 135975224
2-(3,3,3-Trifluoropropyl)-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one
CID 136288771
2-[2-(2,2-Difluoroethoxy)ethyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
CID 136842432
2-[2-(2,2,2-Trifluoroethoxy)ethyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
CID 136842433
2-[2-(2,2,2-trifluoroethoxy)ethyl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one
CID 136842434
2-[2-(2,2-Difluoroethoxy)ethyl]-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one
CID 136842438
2-[2-(2,2,2-Trifluoroethoxy)ethyl]-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one
CID 136842439
5-ethyl-4-methyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one
CID 136890411
5-ethyl-4-methyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one
CID 136890412
2-(2,2,3,3-Tetrafluoropropoxymethyl)-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
CID 136890413
2-(2,2,2-Trifluoroethoxymethyl)-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
CID 136890414
2-(2,2,3,3-tetrafluoropropoxymethyl)-5,6,7,8-tetrahydro-3H-quinazolin-4-one
CID 136890415

Frequently Asked Questions

What is the IUPAC name of 2-(2,2,2-trifluoroethoxymethyl)-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one?
The IUPAC name of 2-(2,2,2-trifluoroethoxymethyl)-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one (CID 136890421) is 2-(2,2,2-trifluoroethoxymethyl)-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one.
What is the SMILES notation for 2-(2,2,2-trifluoroethoxymethyl)-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one?
The canonical SMILES for 2-(2,2,2-trifluoroethoxymethyl)-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one is O=c1[nH]c(COCC(F)(F)F)nc2c1CCCCC2.
What is the InChIKey of 2-(2,2,2-trifluoroethoxymethyl)-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one?
The InChIKey is SXABLXMUXMXOOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N2O2/c13-12(14,15)7-19-6-10-16-9-5-3-1-2-4-8(9)11(18)17-10/h1-7H2,(H,16,17,18).
What are the key properties of 2-(2,2,2-trifluoroethoxymethyl)-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one?
2-(2,2,2-trifluoroethoxymethyl)-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one has a molecular weight of 276.26 g/mol, XLogP of 2.12, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2,2-trifluoroethoxymethyl)-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one is sourced from PubChem (CID 136890421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).