5-[3,5-bis(trifluoromethyl)phenyl]-4-(furan-2-yl)pyrimidine

C16H8F6N2O — CID 127050998

IUPAC5-[3,5-bis(trifluoromethyl)phenyl]-4-(furan-2-yl)pyrimidine
SMILESFC(F)(F)c1cc(-c2cncnc2-c2ccco2)cc(C(F)(F)F)c1
InChIInChI=1S/C16H8F6N2O/c17-15(18,19)10-4-9(5-11(6-10)16(20,21)22)12-7-23-8-24-14(12)13-2-1-3-25-13/h1-8H
InChIKeyWBEYXUDUWMJHBE-UHFFFAOYSA-N
MW358.24 g/mol
LogP5.44
Rot. Bonds2

About 5-[3,5-bis(trifluoromethyl)phenyl]-4-(furan-2-yl)pyrimidine

5-[3,5-bis(trifluoromethyl)phenyl]-4-(furan-2-yl)pyrimidine (PubChem CID 127050998) has the molecular formula C16H8F6N2O and a molecular weight of 358.24 g/mol. Its IUPAC name is 5-[3,5-bis(trifluoromethyl)phenyl]-4-(furan-2-yl)pyrimidine.

Molecular Properties

Compound Name5-[3,5-bis(trifluoromethyl)phenyl]-4-(furan-2-yl)pyrimidine
PubChem CID127050998
Molecular FormulaC16H8F6N2O
Molecular Weight358.24 g/mol
Exact Mass358.05
IUPAC Name5-[3,5-bis(trifluoromethyl)phenyl]-4-(furan-2-yl)pyrimidine
SMILESFC(F)(F)c1cc(-c2cncnc2-c2ccco2)cc(C(F)(F)F)c1
InChIInChI=1S/C16H8F6N2O/c17-15(18,19)10-4-9(5-11(6-10)16(20,21)22)12-7-23-8-24-14(12)13-2-1-3-25-13/h1-8H
InChIKeyWBEYXUDUWMJHBE-UHFFFAOYSA-N
XLogP5.44
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.24
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[3,5-bis(trifluoromethyl)phenyl]-4-(furan-2-yl)pyrimidine?
The IUPAC name of 5-[3,5-bis(trifluoromethyl)phenyl]-4-(furan-2-yl)pyrimidine (CID 127050998) is 5-[3,5-bis(trifluoromethyl)phenyl]-4-(furan-2-yl)pyrimidine.
What is the SMILES notation for 5-[3,5-bis(trifluoromethyl)phenyl]-4-(furan-2-yl)pyrimidine?
The canonical SMILES for 5-[3,5-bis(trifluoromethyl)phenyl]-4-(furan-2-yl)pyrimidine is FC(F)(F)c1cc(-c2cncnc2-c2ccco2)cc(C(F)(F)F)c1.
What is the InChIKey of 5-[3,5-bis(trifluoromethyl)phenyl]-4-(furan-2-yl)pyrimidine?
The InChIKey is WBEYXUDUWMJHBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8F6N2O/c17-15(18,19)10-4-9(5-11(6-10)16(20,21)22)12-7-23-8-24-14(12)13-2-1-3-25-13/h1-8H.
What are the key properties of 5-[3,5-bis(trifluoromethyl)phenyl]-4-(furan-2-yl)pyrimidine?
5-[3,5-bis(trifluoromethyl)phenyl]-4-(furan-2-yl)pyrimidine has a molecular weight of 358.24 g/mol, XLogP of 5.44, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3,5-bis(trifluoromethyl)phenyl]-4-(furan-2-yl)pyrimidine is sourced from PubChem (CID 127050998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).