6-chloro-3-(3,3,3-trifluoropropyl)pyrimidin-4-one

C7H6ClF3N2O — CID 114582043

IUPAC6-chloro-3-(3,3,3-trifluoropropyl)pyrimidin-4-one
SMILESO=c1cc(Cl)ncn1CCC(F)(F)F
InChIInChI=1S/C7H6ClF3N2O/c8-5-3-6(14)13(4-12-5)2-1-7(9,10)11/h3-4H,1-2H2
InChIKeyPCROEQXXLBKNJO-UHFFFAOYSA-N
MW226.58 g/mol
LogP1.85
Rot. Bonds2

About 6-chloro-3-(3,3,3-trifluoropropyl)pyrimidin-4-one

6-chloro-3-(3,3,3-trifluoropropyl)pyrimidin-4-one (PubChem CID 114582043) has the molecular formula C7H6ClF3N2O and a molecular weight of 226.58 g/mol. Its IUPAC name is 6-chloro-3-(3,3,3-trifluoropropyl)pyrimidin-4-one.

Molecular Properties

Compound Name6-chloro-3-(3,3,3-trifluoropropyl)pyrimidin-4-one
PubChem CID114582043
Molecular FormulaC7H6ClF3N2O
Molecular Weight226.58 g/mol
Exact Mass226.01
IUPAC Name6-chloro-3-(3,3,3-trifluoropropyl)pyrimidin-4-one
SMILESO=c1cc(Cl)ncn1CCC(F)(F)F
InChIInChI=1S/C7H6ClF3N2O/c8-5-3-6(14)13(4-12-5)2-1-7(9,10)11/h3-4H,1-2H2
InChIKeyPCROEQXXLBKNJO-UHFFFAOYSA-N
XLogP1.85
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.58
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

6-Chloro-3-((2,2-difluoro-1-methylcyclopropyl)methyl)-3,4-dihydropyrimidin-4-one
CID 165871494
3-(1,1-Difluoroethyl)pyrimidin-4-one
CID 174957255
3-Ethyl-6-fluoropyrimidin-4-one
CID 76852624
6-Chloro-2-methyl-3-(3,3,3-trifluoropropyl)pyrimidin-4-one
CID 114581616
6-Chloro-2-methyl-3-(2,2,2-trifluoroethyl)pyrimidin-4-one
CID 114581628
6-Chloro-2-methyl-3-(4,4,4-trifluorobutyl)pyrimidin-4-one
CID 114581717
6-Chloro-3-(difluoromethyl)-2-methylpyrimidin-4-one
CID 114581758
6-Chloro-3-(2,2-difluoroethyl)-2-methylpyrimidin-4-one
CID 114581781
6-Chloro-3-(2,2,2-trifluoroethyl)pyrimidin-4-one
CID 114582055
6-Chloro-3-[3-(2,2,2-trifluoroethoxy)propyl]pyrimidin-4-one
CID 114582069
6-Chloro-3-(4,4,4-trifluorobutyl)pyrimidin-4-one
CID 114582148
6-Chloro-3-(difluoromethyl)pyrimidin-4(3H)-one
CID 114582186

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-(3,3,3-trifluoropropyl)pyrimidin-4-one?
The IUPAC name of 6-chloro-3-(3,3,3-trifluoropropyl)pyrimidin-4-one (CID 114582043) is 6-chloro-3-(3,3,3-trifluoropropyl)pyrimidin-4-one.
What is the SMILES notation for 6-chloro-3-(3,3,3-trifluoropropyl)pyrimidin-4-one?
The canonical SMILES for 6-chloro-3-(3,3,3-trifluoropropyl)pyrimidin-4-one is O=c1cc(Cl)ncn1CCC(F)(F)F.
What is the InChIKey of 6-chloro-3-(3,3,3-trifluoropropyl)pyrimidin-4-one?
The InChIKey is PCROEQXXLBKNJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6ClF3N2O/c8-5-3-6(14)13(4-12-5)2-1-7(9,10)11/h3-4H,1-2H2.
What are the key properties of 6-chloro-3-(3,3,3-trifluoropropyl)pyrimidin-4-one?
6-chloro-3-(3,3,3-trifluoropropyl)pyrimidin-4-one has a molecular weight of 226.58 g/mol, XLogP of 1.85, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-(3,3,3-trifluoropropyl)pyrimidin-4-one is sourced from PubChem (CID 114582043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).