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

C13H17F3N2O2 — CID 136842439

IUPAC2-[2-(2,2,2-trifluoroethoxy)ethyl]-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one
SMILESO=c1[nH]c(CCOCC(F)(F)F)nc2c1CCCCC2
InChIInChI=1S/C13H17F3N2O2/c14-13(15,16)8-20-7-6-11-17-10-5-3-1-2-4-9(10)12(19)18-11/h1-8H2,(H,17,18,19)
InChIKeyOJASGEBXELXVAN-UHFFFAOYSA-N
MW290.29 g/mol
LogP2.16
Rot. Bonds4

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

2-[2-(2,2,2-trifluoroethoxy)ethyl]-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one (PubChem CID 136842439) has the molecular formula C13H17F3N2O2 and a molecular weight of 290.29 g/mol. Its IUPAC name is 2-[2-(2,2,2-trifluoroethoxy)ethyl]-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[2-(2,2,2-trifluoroethoxy)ethyl]-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one
PubChem CID136842439
Molecular FormulaC13H17F3N2O2
Molecular Weight290.29 g/mol
Exact Mass290.12
IUPAC Name2-[2-(2,2,2-trifluoroethoxy)ethyl]-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one
SMILESO=c1[nH]c(CCOCC(F)(F)F)nc2c1CCCCC2
InChIInChI=1S/C13H17F3N2O2/c14-13(15,16)8-20-7-6-11-17-10-5-3-1-2-4-9(10)12(19)18-11/h1-8H2,(H,17,18,19)
InChIKeyOJASGEBXELXVAN-UHFFFAOYSA-N
XLogP2.16
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.29
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(2,2,2-trifluoroethoxy)ethyl]-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-4-one
CID 136842478
2-[2-(methylamino)ethyl]-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one
CID 135975333
4-methyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one
CID 136842423
5-bromo-4-propyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one
CID 136842452
N-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)methyl]formamide
CID 145361714
2-(2,2,2-trifluoroethyl)-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one
CID 136941656
2-(2-methoxybutan-2-yl)-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one
CID 136963754
2-[(3,4-dimethylphenyl)methyl]-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one
CID 135975262
2-methyl-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one
CID 135975246
2-(3-butoxypropylamino)-5,6,7,8-tetrahydro-3H-quinazolin-4-one
CID 136779618
2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one
CID 103146593
2-[(2-chloro-6-fluorophenyl)methyl]-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one
CID 135975205

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,2,2-trifluoroethoxy)ethyl]-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one?
The IUPAC name of 2-[2-(2,2,2-trifluoroethoxy)ethyl]-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one (CID 136842439) is 2-[2-(2,2,2-trifluoroethoxy)ethyl]-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one.
What is the SMILES notation for 2-[2-(2,2,2-trifluoroethoxy)ethyl]-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one?
The canonical SMILES for 2-[2-(2,2,2-trifluoroethoxy)ethyl]-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one is O=c1[nH]c(CCOCC(F)(F)F)nc2c1CCCCC2.
What is the InChIKey of 2-[2-(2,2,2-trifluoroethoxy)ethyl]-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one?
The InChIKey is OJASGEBXELXVAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N2O2/c14-13(15,16)8-20-7-6-11-17-10-5-3-1-2-4-9(10)12(19)18-11/h1-8H2,(H,17,18,19).
What are the key properties of 2-[2-(2,2,2-trifluoroethoxy)ethyl]-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one?
2-[2-(2,2,2-trifluoroethoxy)ethyl]-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one has a molecular weight of 290.29 g/mol, XLogP of 2.16, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,2,2-trifluoroethoxy)ethyl]-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one is sourced from PubChem (CID 136842439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).