6-chloro-2-propan-2-yl-3-[3-(2,2,2-trifluoroethoxy)propyl]pyrimidin-4-one

C12H16ClF3N2O2 — CID 114584844

IUPAC6-chloro-2-propan-2-yl-3-[3-(2,2,2-trifluoroethoxy)propyl]pyrimidin-4-one
SMILESCC(C)c1nc(Cl)cc(=O)n1CCCOCC(F)(F)F
InChIInChI=1S/C12H16ClF3N2O2/c1-8(2)11-17-9(13)6-10(19)18(11)4-3-5-20-7-12(14,15)16/h6,8H,3-5,7H2,1-2H3
InChIKeyBRPFAYOJXXSOJT-UHFFFAOYSA-N
MW312.72 g/mol
LogP2.99
Rot. Bonds6

About 6-chloro-2-propan-2-yl-3-[3-(2,2,2-trifluoroethoxy)propyl]pyrimidin-4-one

6-chloro-2-propan-2-yl-3-[3-(2,2,2-trifluoroethoxy)propyl]pyrimidin-4-one (PubChem CID 114584844) has the molecular formula C12H16ClF3N2O2 and a molecular weight of 312.72 g/mol. Its IUPAC name is 6-chloro-2-propan-2-yl-3-[3-(2,2,2-trifluoroethoxy)propyl]pyrimidin-4-one.

Molecular Properties

Compound Name6-chloro-2-propan-2-yl-3-[3-(2,2,2-trifluoroethoxy)propyl]pyrimidin-4-one
PubChem CID114584844
Molecular FormulaC12H16ClF3N2O2
Molecular Weight312.72 g/mol
Exact Mass312.09
IUPAC Name6-chloro-2-propan-2-yl-3-[3-(2,2,2-trifluoroethoxy)propyl]pyrimidin-4-one
SMILESCC(C)c1nc(Cl)cc(=O)n1CCCOCC(F)(F)F
InChIInChI=1S/C12H16ClF3N2O2/c1-8(2)11-17-9(13)6-10(19)18(11)4-3-5-20-7-12(14,15)16/h6,8H,3-5,7H2,1-2H3
InChIKeyBRPFAYOJXXSOJT-UHFFFAOYSA-N
XLogP2.99
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.72
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-propan-2-yl-3-[3-(2,2,2-trifluoroethoxy)propyl]pyrimidin-4-one?
The IUPAC name of 6-chloro-2-propan-2-yl-3-[3-(2,2,2-trifluoroethoxy)propyl]pyrimidin-4-one (CID 114584844) is 6-chloro-2-propan-2-yl-3-[3-(2,2,2-trifluoroethoxy)propyl]pyrimidin-4-one.
What is the SMILES notation for 6-chloro-2-propan-2-yl-3-[3-(2,2,2-trifluoroethoxy)propyl]pyrimidin-4-one?
The canonical SMILES for 6-chloro-2-propan-2-yl-3-[3-(2,2,2-trifluoroethoxy)propyl]pyrimidin-4-one is CC(C)c1nc(Cl)cc(=O)n1CCCOCC(F)(F)F.
What is the InChIKey of 6-chloro-2-propan-2-yl-3-[3-(2,2,2-trifluoroethoxy)propyl]pyrimidin-4-one?
The InChIKey is BRPFAYOJXXSOJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClF3N2O2/c1-8(2)11-17-9(13)6-10(19)18(11)4-3-5-20-7-12(14,15)16/h6,8H,3-5,7H2,1-2H3.
What are the key properties of 6-chloro-2-propan-2-yl-3-[3-(2,2,2-trifluoroethoxy)propyl]pyrimidin-4-one?
6-chloro-2-propan-2-yl-3-[3-(2,2,2-trifluoroethoxy)propyl]pyrimidin-4-one has a molecular weight of 312.72 g/mol, XLogP of 2.99, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-propan-2-yl-3-[3-(2,2,2-trifluoroethoxy)propyl]pyrimidin-4-one is sourced from PubChem (CID 114584844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).