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

C16H8F6N2O — CID 127050997

IUPAC5-[2,4-bis(trifluoromethyl)phenyl]-4-(furan-2-yl)pyrimidine
SMILESFC(F)(F)c1ccc(-c2cncnc2-c2ccco2)c(C(F)(F)F)c1
InChIInChI=1S/C16H8F6N2O/c17-15(18,19)9-3-4-10(12(6-9)16(20,21)22)11-7-23-8-24-14(11)13-2-1-5-25-13/h1-8H
InChIKeyQTHAHEGGSPADFL-UHFFFAOYSA-N
MW358.24 g/mol
LogP5.44
Rot. Bonds2

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

5-[2,4-bis(trifluoromethyl)phenyl]-4-(furan-2-yl)pyrimidine (PubChem CID 127050997) has the molecular formula C16H8F6N2O and a molecular weight of 358.24 g/mol. Its IUPAC name is 5-[2,4-bis(trifluoromethyl)phenyl]-4-(furan-2-yl)pyrimidine.

Molecular Properties

Compound Name5-[2,4-bis(trifluoromethyl)phenyl]-4-(furan-2-yl)pyrimidine
PubChem CID127050997
Molecular FormulaC16H8F6N2O
Molecular Weight358.24 g/mol
Exact Mass358.05
IUPAC Name5-[2,4-bis(trifluoromethyl)phenyl]-4-(furan-2-yl)pyrimidine
SMILESFC(F)(F)c1ccc(-c2cncnc2-c2ccco2)c(C(F)(F)F)c1
InChIInChI=1S/C16H8F6N2O/c17-15(18,19)9-3-4-10(12(6-9)16(20,21)22)11-7-23-8-24-14(11)13-2-1-5-25-13/h1-8H
InChIKeyQTHAHEGGSPADFL-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

Analyze 5-[2,4-bis(trifluoromethyl)phenyl]-4-(furan-2-yl)pyrimidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[2,4-bis(trifluoromethyl)phenyl]-4-(furan-2-yl)pyrimidine?
The IUPAC name of 5-[2,4-bis(trifluoromethyl)phenyl]-4-(furan-2-yl)pyrimidine (CID 127050997) is 5-[2,4-bis(trifluoromethyl)phenyl]-4-(furan-2-yl)pyrimidine.
What is the SMILES notation for 5-[2,4-bis(trifluoromethyl)phenyl]-4-(furan-2-yl)pyrimidine?
The canonical SMILES for 5-[2,4-bis(trifluoromethyl)phenyl]-4-(furan-2-yl)pyrimidine is FC(F)(F)c1ccc(-c2cncnc2-c2ccco2)c(C(F)(F)F)c1.
What is the InChIKey of 5-[2,4-bis(trifluoromethyl)phenyl]-4-(furan-2-yl)pyrimidine?
The InChIKey is QTHAHEGGSPADFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8F6N2O/c17-15(18,19)9-3-4-10(12(6-9)16(20,21)22)11-7-23-8-24-14(11)13-2-1-5-25-13/h1-8H.
What are the key properties of 5-[2,4-bis(trifluoromethyl)phenyl]-4-(furan-2-yl)pyrimidine?
5-[2,4-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-[2,4-bis(trifluoromethyl)phenyl]-4-(furan-2-yl)pyrimidine is sourced from PubChem (CID 127050997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).