2-[2,3-difluoro-4-(3,4,5-trifluorophenyl)phenyl]-5-pentylpyrimidine

C21H17F5N2 — CID 118593450

IUPAC2-[2,3-difluoro-4-(3,4,5-trifluorophenyl)phenyl]-5-pentylpyrimidine
SMILESCCCCCc1cnc(-c2ccc(-c3cc(F)c(F)c(F)c3)c(F)c2F)nc1
InChIInChI=1S/C21H17F5N2/c1-2-3-4-5-12-10-27-21(28-11-12)15-7-6-14(18(24)19(15)25)13-8-16(22)20(26)17(23)9-13/h6-11H,2-5H2,1H3
InChIKeyBOOQOONBZGDMDF-UHFFFAOYSA-N
MW392.37 g/mol
LogP6.24
Rot. Bonds6

About 2-[2,3-difluoro-4-(3,4,5-trifluorophenyl)phenyl]-5-pentylpyrimidine

2-[2,3-difluoro-4-(3,4,5-trifluorophenyl)phenyl]-5-pentylpyrimidine (PubChem CID 118593450) has the molecular formula C21H17F5N2 and a molecular weight of 392.37 g/mol. Its IUPAC name is 2-[2,3-difluoro-4-(3,4,5-trifluorophenyl)phenyl]-5-pentylpyrimidine.

Molecular Properties

Compound Name2-[2,3-difluoro-4-(3,4,5-trifluorophenyl)phenyl]-5-pentylpyrimidine
PubChem CID118593450
Molecular FormulaC21H17F5N2
Molecular Weight392.37 g/mol
Exact Mass392.13
IUPAC Name2-[2,3-difluoro-4-(3,4,5-trifluorophenyl)phenyl]-5-pentylpyrimidine
SMILESCCCCCc1cnc(-c2ccc(-c3cc(F)c(F)c(F)c3)c(F)c2F)nc1
InChIInChI=1S/C21H17F5N2/c1-2-3-4-5-12-10-27-21(28-11-12)15-7-6-14(18(24)19(15)25)13-8-16(22)20(26)17(23)9-13/h6-11H,2-5H2,1H3
InChIKeyBOOQOONBZGDMDF-UHFFFAOYSA-N
XLogP6.24
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.37
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[2,3-difluoro-4-(3,4,5-trifluorophenyl)phenyl]-5-pentylpyrimidine with MolForge

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

Launch Full Analysis

Related Compounds

2-[2,3-difluoro-4-(3,4,5-trifluorophenyl)phenyl]-5-(5-pentylpyrimidin-2-yl)pyrimidine
CID 118593544
2-[2,3-difluoro-4-(4-pentoxyphenyl)phenyl]-5-heptylpyrimidine
CID 19771458
2-(2,3-difluoro-4-heptoxyphenyl)-5-heptylpyrimidine
CID 19763062
2-[3-fluoro-4-(4-heptylphenyl)phenyl]-5-pentylpyrimidine
CID 21270878
2-[3-fluoro-4-(4-pentylphenyl)phenyl]-5-hexylpyrimidine
CID 21271029
2-[3-fluoro-4-(4-fluorophenyl)phenyl]-5-hexylpyrimidine
CID 20708813
2-[4-(4-butyl-2,3-difluorophenyl)phenyl]-5-heptylpyrimidine
CID 19103459
1-[4-(2,6-difluoro-4-pentylphenyl)-2-fluorophenyl]-2,3-difluoro-4-(3,4,5-trifluorophenyl)benzene
CID 118593552
2-[2,3-difluoro-4-[2-(3,4,5-trifluorophenyl)ethyl]phenyl]-5-propylpyrimidine
CID 118858566
2-[4-(2-fluoro-4-heptylphenyl)phenyl]-5-hexylpyrimidine
CID 21270896
2-[4-[difluoro-[4-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]phenoxy]methyl]phenyl]-5-pentylpyrimidine
CID 58383520
2-(3-fluoro-4-heptylphenyl)-5-octylpyrimidine
CID 21270948

Frequently Asked Questions

What is the IUPAC name of 2-[2,3-difluoro-4-(3,4,5-trifluorophenyl)phenyl]-5-pentylpyrimidine?
The IUPAC name of 2-[2,3-difluoro-4-(3,4,5-trifluorophenyl)phenyl]-5-pentylpyrimidine (CID 118593450) is 2-[2,3-difluoro-4-(3,4,5-trifluorophenyl)phenyl]-5-pentylpyrimidine.
What is the SMILES notation for 2-[2,3-difluoro-4-(3,4,5-trifluorophenyl)phenyl]-5-pentylpyrimidine?
The canonical SMILES for 2-[2,3-difluoro-4-(3,4,5-trifluorophenyl)phenyl]-5-pentylpyrimidine is CCCCCc1cnc(-c2ccc(-c3cc(F)c(F)c(F)c3)c(F)c2F)nc1.
What is the InChIKey of 2-[2,3-difluoro-4-(3,4,5-trifluorophenyl)phenyl]-5-pentylpyrimidine?
The InChIKey is BOOQOONBZGDMDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F5N2/c1-2-3-4-5-12-10-27-21(28-11-12)15-7-6-14(18(24)19(15)25)13-8-16(22)20(26)17(23)9-13/h6-11H,2-5H2,1H3.
What are the key properties of 2-[2,3-difluoro-4-(3,4,5-trifluorophenyl)phenyl]-5-pentylpyrimidine?
2-[2,3-difluoro-4-(3,4,5-trifluorophenyl)phenyl]-5-pentylpyrimidine has a molecular weight of 392.37 g/mol, XLogP of 6.24, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,3-difluoro-4-(3,4,5-trifluorophenyl)phenyl]-5-pentylpyrimidine is sourced from PubChem (CID 118593450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).