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

C15H13F3N2O2 — CID 56868695

IUPAC2-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(3,3,3-trifluoropropyl)pyrimidine
SMILESFC(F)(F)CCc1ccnc(-c2ccc3c(c2)OCCO3)n1
InChIInChI=1S/C15H13F3N2O2/c16-15(17,18)5-3-11-4-6-19-14(20-11)10-1-2-12-13(9-10)22-8-7-21-12/h1-2,4,6,9H,3,5,7-8H2
InChIKeyVNMIVRAKSQYACW-UHFFFAOYSA-N
MW310.27 g/mol
LogP3.41
Rot. Bonds3

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

2-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(3,3,3-trifluoropropyl)pyrimidine (PubChem CID 56868695) has the molecular formula C15H13F3N2O2 and a molecular weight of 310.27 g/mol. Its IUPAC name is 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(3,3,3-trifluoropropyl)pyrimidine.

Molecular Properties

Compound Name2-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(3,3,3-trifluoropropyl)pyrimidine
PubChem CID56868695
Molecular FormulaC15H13F3N2O2
Molecular Weight310.27 g/mol
Exact Mass310.09
IUPAC Name2-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(3,3,3-trifluoropropyl)pyrimidine
SMILESFC(F)(F)CCc1ccnc(-c2ccc3c(c2)OCCO3)n1
InChIInChI=1S/C15H13F3N2O2/c16-15(17,18)5-3-11-4-6-19-14(20-11)10-1-2-12-13(9-10)22-8-7-21-12/h1-2,4,6,9H,3,5,7-8H2
InChIKeyVNMIVRAKSQYACW-UHFFFAOYSA-N
XLogP3.41
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.27
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine
CID 56866225
4-bromo-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine
CID 82307863
5-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]pyridin-2-amine
CID 56866916
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methylpyrimidin-4-amine
CID 62202609
2-(6-methoxy-3-pyridinyl)-4-(3,3,3-trifluoropropyl)pyrimidine
CID 56869841
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(trifluoromethyl)-1H-1,2,4-triazole
CID 72837194
4-chloro-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-propylpyrimidine
CID 43557667
4-chloro-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-ethylpyrimidine
CID 43557902
2-(1,3-benzodioxol-5-yl)-4-imidazol-1-ylpyrimidine
CID 3234102
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-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpyrimidine
CID 116903863

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(3,3,3-trifluoropropyl)pyrimidine?
The IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(3,3,3-trifluoropropyl)pyrimidine (CID 56868695) is 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(3,3,3-trifluoropropyl)pyrimidine.
What is the SMILES notation for 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(3,3,3-trifluoropropyl)pyrimidine?
The canonical SMILES for 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(3,3,3-trifluoropropyl)pyrimidine is FC(F)(F)CCc1ccnc(-c2ccc3c(c2)OCCO3)n1.
What is the InChIKey of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(3,3,3-trifluoropropyl)pyrimidine?
The InChIKey is VNMIVRAKSQYACW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F3N2O2/c16-15(17,18)5-3-11-4-6-19-14(20-11)10-1-2-12-13(9-10)22-8-7-21-12/h1-2,4,6,9H,3,5,7-8H2.
What are the key properties of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(3,3,3-trifluoropropyl)pyrimidine?
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(3,3,3-trifluoropropyl)pyrimidine has a molecular weight of 310.27 g/mol, XLogP of 3.41, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(3,3,3-trifluoropropyl)pyrimidine is sourced from PubChem (CID 56868695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).