2-chloro-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(trifluoromethyl)pyrimidine

C13H8ClF3N2O2 — CID 178015706

IUPAC2-chloro-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(trifluoromethyl)pyrimidine
SMILESFC(F)(F)c1cnc(Cl)nc1-c1ccc2c(c1)OCCO2
InChIInChI=1S/C13H8ClF3N2O2/c14-12-18-6-8(13(15,16)17)11(19-12)7-1-2-9-10(5-7)21-4-3-20-9/h1-2,5-6H,3-4H2
InChIKeyGCEGXPBRUSXBJP-UHFFFAOYSA-N
MW316.67 g/mol
LogP3.59
Rot. Bonds1

About 2-chloro-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(trifluoromethyl)pyrimidine

2-chloro-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(trifluoromethyl)pyrimidine (PubChem CID 178015706) has the molecular formula C13H8ClF3N2O2 and a molecular weight of 316.67 g/mol. Its IUPAC name is 2-chloro-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(trifluoromethyl)pyrimidine.

Molecular Properties

Compound Name2-chloro-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(trifluoromethyl)pyrimidine
PubChem CID178015706
Molecular FormulaC13H8ClF3N2O2
Molecular Weight316.67 g/mol
Exact Mass316.02
IUPAC Name2-chloro-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(trifluoromethyl)pyrimidine
SMILESFC(F)(F)c1cnc(Cl)nc1-c1ccc2c(c1)OCCO2
InChIInChI=1S/C13H8ClF3N2O2/c14-12-18-6-8(13(15,16)17)11(19-12)7-1-2-9-10(5-7)21-4-3-20-9/h1-2,5-6H,3-4H2
InChIKeyGCEGXPBRUSXBJP-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

7-(2-chloro-5-fluoropyrimidin-4-yl)-2,3-dihydrochromen-4-one
CID 172821717
3-chloro-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-oxadiazole
CID 112571996
6-[4-ethenyl-3-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodioxine
CID 172650766
2-chloro-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrimidine
CID 79072757
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(trifluoromethyl)-1H-1,2,4-triazole
CID 72837194
6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxo-4-(trifluoromethyl)-1H-pyridine-3-carbonitrile
CID 91872129
6-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methyl-1-[(4-methylphenyl)methyl]-4-(trifluoromethyl)pyrazolo[5,4-b]pyridine
CID 29091271
3-(1,3-benzodioxol-5-yl)-6-(5-chlorothiophen-2-yl)-4-(trifluoromethyl)-[1,2]oxazolo[5,4-b]pyridine
CID 29091360
17-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)-2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-triene
CID 23636185
20-(2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-trien-20-yl)-2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-triene
CID 101436486
4,6-dichloro-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-fluoropyrimidine
CID 80550965
4-chloro-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-methylpyrimidine
CID 43557784

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(trifluoromethyl)pyrimidine?
The IUPAC name of 2-chloro-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(trifluoromethyl)pyrimidine (CID 178015706) is 2-chloro-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(trifluoromethyl)pyrimidine.
What is the SMILES notation for 2-chloro-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(trifluoromethyl)pyrimidine?
The canonical SMILES for 2-chloro-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(trifluoromethyl)pyrimidine is FC(F)(F)c1cnc(Cl)nc1-c1ccc2c(c1)OCCO2.
What is the InChIKey of 2-chloro-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(trifluoromethyl)pyrimidine?
The InChIKey is GCEGXPBRUSXBJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClF3N2O2/c14-12-18-6-8(13(15,16)17)11(19-12)7-1-2-9-10(5-7)21-4-3-20-9/h1-2,5-6H,3-4H2.
What are the key properties of 2-chloro-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(trifluoromethyl)pyrimidine?
2-chloro-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(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 2-chloro-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(trifluoromethyl)pyrimidine is sourced from PubChem (CID 178015706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).