4-chloro-6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(trifluoromethyl)pyrimidine

C13H8ClF3N2O2 — CID 106768835

IUPAC4-chloro-6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(trifluoromethyl)pyrimidine
SMILESFC(F)(F)c1nc(Cl)cc(-c2ccc3c(c2)OCCO3)n1
InChIInChI=1S/C13H8ClF3N2O2/c14-11-6-8(18-12(19-11)13(15,16)17)7-1-2-9-10(5-7)21-4-3-20-9/h1-2,5-6H,3-4H2
InChIKeyWRQDNFLERWMOCS-UHFFFAOYSA-N
MW316.67 g/mol
LogP3.59
Rot. Bonds1

About 4-chloro-6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(trifluoromethyl)pyrimidine

4-chloro-6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(trifluoromethyl)pyrimidine (PubChem CID 106768835) has the molecular formula C13H8ClF3N2O2 and a molecular weight of 316.67 g/mol. Its IUPAC name is 4-chloro-6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(trifluoromethyl)pyrimidine.

Molecular Properties

Compound Name4-chloro-6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(trifluoromethyl)pyrimidine
PubChem CID106768835
Molecular FormulaC13H8ClF3N2O2
Molecular Weight316.67 g/mol
Exact Mass316.02
IUPAC Name4-chloro-6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(trifluoromethyl)pyrimidine
SMILESFC(F)(F)c1nc(Cl)cc(-c2ccc3c(c2)OCCO3)n1
InChIInChI=1S/C13H8ClF3N2O2/c14-11-6-8(18-12(19-11)13(15,16)17)7-1-2-9-10(5-7)21-4-3-20-9/h1-2,5-6H,3-4H2
InChIKeyWRQDNFLERWMOCS-UHFFFAOYSA-N
XLogP3.59
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.67
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-Chloro-4-(3,4-dimethoxyphenyl)-6-phenylpyrimidine
CID 2058821
4-(3,4-Dimethoxyphenyl)-2-methoxy-6-phenylpyrimidine
CID 629427
N-[4-(4-Chloro-phenyl)-6-trifluoromethyl-pyrimidin-2-yl]-N'-[1-(3,4-dimethoxy-phenyl)-eth-(Z)-ylidene]-hydrazine
CID 5774564
US11559538, Example 124
CID 147332594
4-(3,4-Dimethoxyphenyl)-2-(4-methylpiperazin-1-yl)-6-(trifluoromethyl)pyrimidine
CID 2987851
4-(4-(3,4-Dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl)morpholine
CID 2992168
4-(3,4-Dimethoxyphenyl)-2-(1-piperidinyl)-6-(trifluoromethyl)pyrimidine
CID 3239428
4-(4-chlorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-6-(trifluoromethyl)pyrimidin-2-amine
CID 15987728
4-[6-(4-Chlorophenyl)-2-phenylpyrimidin-4-yl]-2-methoxyphenol
CID 145952744
4-[6-(4-Chlorophenyl)-2-methylpyrimidin-4-yl]-2-methoxyphenol
CID 145959772
4-(3-Methoxy-4-prop-2-ynoxyphenyl)-2-methyl-6-(4-prop-2-ynoxyphenyl)pyrimidine
CID 155521322
4-(3-Ethoxy-4-prop-2-ynoxyphenyl)-2-methyl-6-(4-prop-2-ynoxyphenyl)pyrimidine
CID 155524602

Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(trifluoromethyl)pyrimidine?
The IUPAC name of 4-chloro-6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(trifluoromethyl)pyrimidine (CID 106768835) is 4-chloro-6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(trifluoromethyl)pyrimidine.
What is the SMILES notation for 4-chloro-6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(trifluoromethyl)pyrimidine?
The canonical SMILES for 4-chloro-6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(trifluoromethyl)pyrimidine is FC(F)(F)c1nc(Cl)cc(-c2ccc3c(c2)OCCO3)n1.
What is the InChIKey of 4-chloro-6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(trifluoromethyl)pyrimidine?
The InChIKey is WRQDNFLERWMOCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClF3N2O2/c14-11-6-8(18-12(19-11)13(15,16)17)7-1-2-9-10(5-7)21-4-3-20-9/h1-2,5-6H,3-4H2.
What are the key properties of 4-chloro-6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(trifluoromethyl)pyrimidine?
4-chloro-6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(trifluoromethyl)pyrimidine has a molecular weight of 316.67 g/mol, XLogP of 3.59, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(trifluoromethyl)pyrimidine is sourced from PubChem (CID 106768835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).