5-iodo-3-[3-(2,2,2-trifluoroethoxy)propyl]pyrimidin-4-one

C9H10F3IN2O2 — CID 66309702

IUPAC5-iodo-3-[3-(2,2,2-trifluoroethoxy)propyl]pyrimidin-4-one
SMILESO=c1c(I)cncn1CCCOCC(F)(F)F
InChIInChI=1S/C9H10F3IN2O2/c10-9(11,12)5-17-3-1-2-15-6-14-4-7(13)8(15)16/h4,6H,1-3,5H2
InChIKeyFCBGMSWVEABTPM-UHFFFAOYSA-N
MW362.09 g/mol
LogP1.82
Rot. Bonds5

About 5-iodo-3-[3-(2,2,2-trifluoroethoxy)propyl]pyrimidin-4-one

5-iodo-3-[3-(2,2,2-trifluoroethoxy)propyl]pyrimidin-4-one (PubChem CID 66309702) has the molecular formula C9H10F3IN2O2 and a molecular weight of 362.09 g/mol. Its IUPAC name is 5-iodo-3-[3-(2,2,2-trifluoroethoxy)propyl]pyrimidin-4-one.

Molecular Properties

Compound Name5-iodo-3-[3-(2,2,2-trifluoroethoxy)propyl]pyrimidin-4-one
PubChem CID66309702
Molecular FormulaC9H10F3IN2O2
Molecular Weight362.09 g/mol
Exact Mass361.97
IUPAC Name5-iodo-3-[3-(2,2,2-trifluoroethoxy)propyl]pyrimidin-4-one
SMILESO=c1c(I)cncn1CCCOCC(F)(F)F
InChIInChI=1S/C9H10F3IN2O2/c10-9(11,12)5-17-3-1-2-15-6-14-4-7(13)8(15)16/h4,6H,1-3,5H2
InChIKeyFCBGMSWVEABTPM-UHFFFAOYSA-N
XLogP1.82
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.09
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(2,2-Difluoroethyl)-5-iodopyrimidin-4-one
CID 66308633
5-Iodo-3-(2,2,2-trifluoroethyl)pyrimidin-4-one
CID 66309063
5-Iodo-3-[2-(trifluoromethoxy)ethyl]pyrimidin-4-one
CID 66309498
5-Iodo-3-(3,3,3-trifluoropropyl)pyrimidin-4-one
CID 66309502
5-Bromo-3-[3-(2,2,2-trifluoroethoxy)propyl]pyrimidin-4-one
CID 66309772
5-Iodo-3-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-one
CID 66310778
5-Iodo-2-methyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-one
CID 66340699
5-Iodo-6-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]pyrimidin-4-one
CID 66341770
5-Iodo-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]pyrimidin-4-one
CID 66343156
3-(3-Fluoropropyl)-5-iodopyrimidin-4-one
CID 81113660
5-Iodo-3-(2,2,2-trifluoroethoxymethyl)pyrimidin-4-one
CID 106705705
5-Iodo-2-methyl-3-(2,2,2-trifluoroethoxymethyl)pyrimidin-4-one
CID 106705707

Frequently Asked Questions

What is the IUPAC name of 5-iodo-3-[3-(2,2,2-trifluoroethoxy)propyl]pyrimidin-4-one?
The IUPAC name of 5-iodo-3-[3-(2,2,2-trifluoroethoxy)propyl]pyrimidin-4-one (CID 66309702) is 5-iodo-3-[3-(2,2,2-trifluoroethoxy)propyl]pyrimidin-4-one.
What is the SMILES notation for 5-iodo-3-[3-(2,2,2-trifluoroethoxy)propyl]pyrimidin-4-one?
The canonical SMILES for 5-iodo-3-[3-(2,2,2-trifluoroethoxy)propyl]pyrimidin-4-one is O=c1c(I)cncn1CCCOCC(F)(F)F.
What is the InChIKey of 5-iodo-3-[3-(2,2,2-trifluoroethoxy)propyl]pyrimidin-4-one?
The InChIKey is FCBGMSWVEABTPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F3IN2O2/c10-9(11,12)5-17-3-1-2-15-6-14-4-7(13)8(15)16/h4,6H,1-3,5H2.
What are the key properties of 5-iodo-3-[3-(2,2,2-trifluoroethoxy)propyl]pyrimidin-4-one?
5-iodo-3-[3-(2,2,2-trifluoroethoxy)propyl]pyrimidin-4-one has a molecular weight of 362.09 g/mol, XLogP of 1.82, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-3-[3-(2,2,2-trifluoroethoxy)propyl]pyrimidin-4-one is sourced from PubChem (CID 66309702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).