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

C22H18F6N2O — CID 18348269

IUPAC2-[3,5-difluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenyl]-5-pentylpyrimidine
SMILESCCCCCc1cnc(-c2cc(F)c(-c3ccc(OC(F)(F)F)c(F)c3)c(F)c2)nc1
InChIInChI=1S/C22H18F6N2O/c1-2-3-4-5-13-11-29-21(30-12-13)15-9-17(24)20(18(25)10-15)14-6-7-19(16(23)8-14)31-22(26,27)28/h6-12H,2-5H2,1H3
InChIKeyAFNXIXFXBIVDOY-UHFFFAOYSA-N
MW440.39 g/mol
LogP6.86
Rot. Bonds7

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

2-[3,5-difluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenyl]-5-pentylpyrimidine (PubChem CID 18348269) has the molecular formula C22H18F6N2O and a molecular weight of 440.39 g/mol. Its IUPAC name is 2-[3,5-difluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenyl]-5-pentylpyrimidine.

Molecular Properties

Compound Name2-[3,5-difluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenyl]-5-pentylpyrimidine
PubChem CID18348269
Molecular FormulaC22H18F6N2O
Molecular Weight440.39 g/mol
Exact Mass440.13
IUPAC Name2-[3,5-difluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenyl]-5-pentylpyrimidine
SMILESCCCCCc1cnc(-c2cc(F)c(-c3ccc(OC(F)(F)F)c(F)c3)c(F)c2)nc1
InChIInChI=1S/C22H18F6N2O/c1-2-3-4-5-13-11-29-21(30-12-13)15-9-17(24)20(18(25)10-15)14-6-7-19(16(23)8-14)31-22(26,27)28/h6-12H,2-5H2,1H3
InChIKeyAFNXIXFXBIVDOY-UHFFFAOYSA-N
XLogP6.86
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.39
LogP ≤ 56.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3,5-difluorophenyl]-5-pentylpyrimidine
CID 118501440
2-(3-fluoro-4-hexoxyphenyl)-5-pentylpyrimidine
CID 21270951
2-[4-(3,5-difluoro-4-methylphenyl)-3,5-difluorophenyl]-5-heptylpyrimidine
CID 20708824
2-fluoro-4-[4-(4-hexylphenyl)phenyl]-1-(trifluoromethoxy)benzene
CID 19436396
2-[4-[[4-[3,5-difluoro-4-(3,4,5-trifluorophenyl)phenyl]-3-fluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]-5-pentylpyrimidine
CID 58383539
5-octyl-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]pyrimidine
CID 19436226
2-[4-[difluoro-[3-fluoro-4-(trifluoromethoxy)phenoxy]methyl]-3-fluorophenyl]-1,3-difluoro-5-[2-fluoro-4-(2-fluoro-4-pentylphenyl)phenyl]benzene
CID 59329366
5-[difluoro-[4-[2-fluoro-4-(2-fluoro-4-pentylphenyl)phenyl]phenyl]methoxy]-1,3-difluoro-2-[3-fluoro-4-(trifluoromethoxy)phenyl]benzene
CID 59329551
2-[4-[[4-[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-3-fluorophenyl]phenoxy]-difluoromethyl]-3,5-difluorophenyl]-5-pentylpyrimidine
CID 58383412
[2-fluoro-4-(5-pentylpyrimidin-2-yl)phenyl] pentanoate
CID 19008379
2-[4-(cyclohexylmethoxy)-3-fluorophenyl]-5-octylpyrimidine
CID 173349617
2-[4-[4-[4-[(4-ethoxy-3-fluorophenoxy)-difluoromethyl]-3,5-difluorophenyl]-3-fluorophenyl]-3-fluorophenyl]-5-pentylpyrimidine
CID 58383545

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-difluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenyl]-5-pentylpyrimidine?
The IUPAC name of 2-[3,5-difluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenyl]-5-pentylpyrimidine (CID 18348269) is 2-[3,5-difluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenyl]-5-pentylpyrimidine.
What is the SMILES notation for 2-[3,5-difluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenyl]-5-pentylpyrimidine?
The canonical SMILES for 2-[3,5-difluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenyl]-5-pentylpyrimidine is CCCCCc1cnc(-c2cc(F)c(-c3ccc(OC(F)(F)F)c(F)c3)c(F)c2)nc1.
What is the InChIKey of 2-[3,5-difluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenyl]-5-pentylpyrimidine?
The InChIKey is AFNXIXFXBIVDOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F6N2O/c1-2-3-4-5-13-11-29-21(30-12-13)15-9-17(24)20(18(25)10-15)14-6-7-19(16(23)8-14)31-22(26,27)28/h6-12H,2-5H2,1H3.
What are the key properties of 2-[3,5-difluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenyl]-5-pentylpyrimidine?
2-[3,5-difluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenyl]-5-pentylpyrimidine has a molecular weight of 440.39 g/mol, XLogP of 6.86, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-difluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenyl]-5-pentylpyrimidine is sourced from PubChem (CID 18348269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).