propan-2-yl 2-chloro-5-[2-chloro-5-fluoro-6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]-4-fluorobenzoate

C15H9Cl2F5N2O3 — CID 21270725

IUPACpropan-2-yl 2-chloro-5-[2-chloro-5-fluoro-6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]-4-fluorobenzoate
SMILESCC(C)OC(=O)c1cc(-n2c(Cl)nc(C(F)(F)F)c(F)c2=O)c(F)cc1Cl
InChIInChI=1S/C15H9Cl2F5N2O3/c1-5(2)27-13(26)6-3-9(8(18)4-7(6)16)24-12(25)10(19)11(15(20,21)22)23-14(24)17/h3-5H,1-2H3
InChIKeyMLZBJCWEIJNJIS-UHFFFAOYSA-N
MW431.14 g/mol
LogP4.40
Rot. Bonds3

About propan-2-yl 2-chloro-5-[2-chloro-5-fluoro-6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]-4-fluorobenzoate

propan-2-yl 2-chloro-5-[2-chloro-5-fluoro-6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]-4-fluorobenzoate (PubChem CID 21270725) has the molecular formula C15H9Cl2F5N2O3 and a molecular weight of 431.14 g/mol. Its IUPAC name is propan-2-yl 2-chloro-5-[2-chloro-5-fluoro-6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]-4-fluorobenzoate.

Molecular Properties

Compound Namepropan-2-yl 2-chloro-5-[2-chloro-5-fluoro-6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]-4-fluorobenzoate
PubChem CID21270725
Molecular FormulaC15H9Cl2F5N2O3
Molecular Weight431.14 g/mol
Exact Mass429.99
IUPAC Namepropan-2-yl 2-chloro-5-[2-chloro-5-fluoro-6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]-4-fluorobenzoate
SMILESCC(C)OC(=O)c1cc(-n2c(Cl)nc(C(F)(F)F)c(F)c2=O)c(F)cc1Cl
InChIInChI=1S/C15H9Cl2F5N2O3/c1-5(2)27-13(26)6-3-9(8(18)4-7(6)16)24-12(25)10(19)11(15(20,21)22)23-14(24)17/h3-5H,1-2H3
InChIKeyMLZBJCWEIJNJIS-UHFFFAOYSA-N
XLogP4.40
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.14
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

propan-2-yl 2-chloro-4-fluoro-5-[5-fluoro-2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]benzoate
CID 21270733
propan-2-yl 2-chloro-5-[2-chloro-6-oxo-4-(1,1,2,2,2-pentafluoroethyl)pyrimidin-1-yl]-4-fluorobenzoate
CID 21270698
2-chloro-4-fluoro-5-[5-fluoro-2-methoxy-6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoic acid
CID 23042380
propan-2-yl 2-chloro-5-[2-ethyl-6-oxo-4-(1,1,2,2,2-pentafluoroethyl)pyrimidin-1-yl]-4-fluorobenzoate
CID 21270796
propan-2-yl 2-chloro-4-fluoro-5-[6-oxo-4-(1,1,2,2,2-pentafluoroethyl)-2-propan-2-yloxypyrimidin-1-yl]benzoate
CID 21270779
propan-2-yl 2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)-1,3-diazinan-1-yl]benzoate
CID 23050733
propan-2-yl 2-chloro-5-[2,4-dihydroxy-6-(trifluoromethyl)-2,4-dihydro-1H-pyrimidin-3-yl]-4-fluorobenzoate
CID 174517051
ethyl 2-chloro-5-[2-chloro-6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]-4-fluorobenzoate
CID 21270749
propan-2-yl 2-chloro-4-fluoro-5-methylbenzoate
CID 22955956
propan-2-yl 5-[4-bromo-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2-chloro-4-fluorobenzoate
CID 3083545
propan-2-yl 2-chloro-5-ethyl-4-fluorobenzoate
CID 143725945
propan-2-yl 5-[(1S,7aR)-1-methyl-5,7-dioxo-3,7a-dihydro-1H-imidazo[1,5-c][1,3]oxazol-6-yl]-2-chloro-4-fluorobenzoate
CID 110192760

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-chloro-5-[2-chloro-5-fluoro-6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]-4-fluorobenzoate?
The IUPAC name of propan-2-yl 2-chloro-5-[2-chloro-5-fluoro-6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]-4-fluorobenzoate (CID 21270725) is propan-2-yl 2-chloro-5-[2-chloro-5-fluoro-6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]-4-fluorobenzoate.
What is the SMILES notation for propan-2-yl 2-chloro-5-[2-chloro-5-fluoro-6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]-4-fluorobenzoate?
The canonical SMILES for propan-2-yl 2-chloro-5-[2-chloro-5-fluoro-6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]-4-fluorobenzoate is CC(C)OC(=O)c1cc(-n2c(Cl)nc(C(F)(F)F)c(F)c2=O)c(F)cc1Cl.
What is the InChIKey of propan-2-yl 2-chloro-5-[2-chloro-5-fluoro-6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]-4-fluorobenzoate?
The InChIKey is MLZBJCWEIJNJIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9Cl2F5N2O3/c1-5(2)27-13(26)6-3-9(8(18)4-7(6)16)24-12(25)10(19)11(15(20,21)22)23-14(24)17/h3-5H,1-2H3.
What are the key properties of propan-2-yl 2-chloro-5-[2-chloro-5-fluoro-6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]-4-fluorobenzoate?
propan-2-yl 2-chloro-5-[2-chloro-5-fluoro-6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]-4-fluorobenzoate has a molecular weight of 431.14 g/mol, XLogP of 4.40, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-chloro-5-[2-chloro-5-fluoro-6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]-4-fluorobenzoate is sourced from PubChem (CID 21270725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).