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

C13H16F4N2O2 — CID 136890420

IUPAC2-(2,2,3,3-tetrafluoropropoxymethyl)-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one
SMILESO=c1[nH]c(COCC(F)(F)C(F)F)nc2c1CCCCC2
InChIInChI=1S/C13H16F4N2O2/c14-12(15)13(16,17)7-21-6-10-18-9-5-3-1-2-4-8(9)11(20)19-10/h12H,1-7H2,(H,18,19,20)
InChIKeyACRCVWIPDJIDPO-UHFFFAOYSA-N
MW308.28 g/mol
LogP2.46
Rot. Bonds5

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

2-(2,2,3,3-tetrafluoropropoxymethyl)-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one (PubChem CID 136890420) has the molecular formula C13H16F4N2O2 and a molecular weight of 308.28 g/mol. Its IUPAC name is 2-(2,2,3,3-tetrafluoropropoxymethyl)-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one.

Molecular Properties

Compound Name2-(2,2,3,3-tetrafluoropropoxymethyl)-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one
PubChem CID136890420
Molecular FormulaC13H16F4N2O2
Molecular Weight308.28 g/mol
Exact Mass308.11
IUPAC Name2-(2,2,3,3-tetrafluoropropoxymethyl)-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one
SMILESO=c1[nH]c(COCC(F)(F)C(F)F)nc2c1CCCCC2
InChIInChI=1S/C13H16F4N2O2/c14-12(15)13(16,17)7-21-6-10-18-9-5-3-1-2-4-8(9)11(20)19-10/h12H,1-7H2,(H,18,19,20)
InChIKeyACRCVWIPDJIDPO-UHFFFAOYSA-N
XLogP2.46
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.28
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-(2,2,2-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
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
2-(2,2,2-trifluoroethoxymethyl)-5,6,7,8-tetrahydro-3H-quinazolin-4-one
CID 136890416
2-(2,2,2-Trifluoroethoxymethyl)-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one
CID 136890421
2-[2-(2,2-difluoroethoxy)ethyl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one
CID 137012984

Frequently Asked Questions

What is the IUPAC name of 2-(2,2,3,3-tetrafluoropropoxymethyl)-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one?
The IUPAC name of 2-(2,2,3,3-tetrafluoropropoxymethyl)-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one (CID 136890420) is 2-(2,2,3,3-tetrafluoropropoxymethyl)-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one.
What is the SMILES notation for 2-(2,2,3,3-tetrafluoropropoxymethyl)-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one?
The canonical SMILES for 2-(2,2,3,3-tetrafluoropropoxymethyl)-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one is O=c1[nH]c(COCC(F)(F)C(F)F)nc2c1CCCCC2.
What is the InChIKey of 2-(2,2,3,3-tetrafluoropropoxymethyl)-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one?
The InChIKey is ACRCVWIPDJIDPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F4N2O2/c14-12(15)13(16,17)7-21-6-10-18-9-5-3-1-2-4-8(9)11(20)19-10/h12H,1-7H2,(H,18,19,20).
What are the key properties of 2-(2,2,3,3-tetrafluoropropoxymethyl)-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one?
2-(2,2,3,3-tetrafluoropropoxymethyl)-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one has a molecular weight of 308.28 g/mol, XLogP of 2.46, 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)-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one is sourced from PubChem (CID 136890420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).