2-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]-5-methylpyrimidine

C17H10F4N2 — CID 71024195

IUPAC2-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]-5-methylpyrimidine
SMILESCc1cnc(-c2ccc(-c3cc(F)c(F)c(F)c3)c(F)c2)nc1
InChIInChI=1S/C17H10F4N2/c1-9-7-22-17(23-8-9)10-2-3-12(13(18)4-10)11-5-14(19)16(21)15(20)6-11/h2-8H,1H3
InChIKeyZTTOQPZONJGIBU-UHFFFAOYSA-N
MW318.27 g/mol
LogP4.68
Rot. Bonds2

About 2-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]-5-methylpyrimidine

2-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]-5-methylpyrimidine (PubChem CID 71024195) has the molecular formula C17H10F4N2 and a molecular weight of 318.27 g/mol. Its IUPAC name is 2-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]-5-methylpyrimidine.

Molecular Properties

Compound Name2-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]-5-methylpyrimidine
PubChem CID71024195
Molecular FormulaC17H10F4N2
Molecular Weight318.27 g/mol
Exact Mass318.08
IUPAC Name2-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]-5-methylpyrimidine
SMILESCc1cnc(-c2ccc(-c3cc(F)c(F)c(F)c3)c(F)c2)nc1
InChIInChI=1S/C17H10F4N2/c1-9-7-22-17(23-8-9)10-2-3-12(13(18)4-10)11-5-14(19)16(21)15(20)6-11/h2-8H,1H3
InChIKeyZTTOQPZONJGIBU-UHFFFAOYSA-N
XLogP4.68
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.27
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]-5-methylpyrimidine?
The IUPAC name of 2-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]-5-methylpyrimidine (CID 71024195) is 2-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]-5-methylpyrimidine.
What is the SMILES notation for 2-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]-5-methylpyrimidine?
The canonical SMILES for 2-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]-5-methylpyrimidine is Cc1cnc(-c2ccc(-c3cc(F)c(F)c(F)c3)c(F)c2)nc1.
What is the InChIKey of 2-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]-5-methylpyrimidine?
The InChIKey is ZTTOQPZONJGIBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10F4N2/c1-9-7-22-17(23-8-9)10-2-3-12(13(18)4-10)11-5-14(19)16(21)15(20)6-11/h2-8H,1H3.
What are the key properties of 2-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]-5-methylpyrimidine?
2-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]-5-methylpyrimidine has a molecular weight of 318.27 g/mol, XLogP of 4.68, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]-5-methylpyrimidine is sourced from PubChem (CID 71024195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).