4-[2,6-difluoro-4-(5-pentylpyrimidin-2-yl)phenyl]-2,5-difluorobenzonitrile

C22H17F4N3 — CID 19380602

IUPAC4-[2,6-difluoro-4-(5-pentylpyrimidin-2-yl)phenyl]-2,5-difluorobenzonitrile
SMILESCCCCCc1cnc(-c2cc(F)c(-c3cc(F)c(C#N)cc3F)c(F)c2)nc1
InChIInChI=1S/C22H17F4N3/c1-2-3-4-5-13-11-28-22(29-12-13)14-6-19(25)21(20(26)7-14)16-9-17(23)15(10-27)8-18(16)24/h6-9,11-12H,2-5H2,1H3
InChIKeyMOZQFFAMVVMYFQ-UHFFFAOYSA-N
MW399.39 g/mol
LogP5.97
Rot. Bonds6

About 4-[2,6-difluoro-4-(5-pentylpyrimidin-2-yl)phenyl]-2,5-difluorobenzonitrile

4-[2,6-difluoro-4-(5-pentylpyrimidin-2-yl)phenyl]-2,5-difluorobenzonitrile (PubChem CID 19380602) has the molecular formula C22H17F4N3 and a molecular weight of 399.39 g/mol. Its IUPAC name is 4-[2,6-difluoro-4-(5-pentylpyrimidin-2-yl)phenyl]-2,5-difluorobenzonitrile.

Molecular Properties

Compound Name4-[2,6-difluoro-4-(5-pentylpyrimidin-2-yl)phenyl]-2,5-difluorobenzonitrile
PubChem CID19380602
Molecular FormulaC22H17F4N3
Molecular Weight399.39 g/mol
Exact Mass399.14
IUPAC Name4-[2,6-difluoro-4-(5-pentylpyrimidin-2-yl)phenyl]-2,5-difluorobenzonitrile
SMILESCCCCCc1cnc(-c2cc(F)c(-c3cc(F)c(C#N)cc3F)c(F)c2)nc1
InChIInChI=1S/C22H17F4N3/c1-2-3-4-5-13-11-28-22(29-12-13)14-6-19(25)21(20(26)7-14)16-9-17(23)15(10-27)8-18(16)24/h6-9,11-12H,2-5H2,1H3
InChIKeyMOZQFFAMVVMYFQ-UHFFFAOYSA-N
XLogP5.97
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.39
LogP ≤ 55.97
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-methylphenyl)-3,5-difluorophenyl]-5-heptylpyrimidine
CID 20708824
2-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3,5-difluorophenyl]-5-pentylpyrimidine
CID 118501440
2-(4-ethynyl-3-fluorophenyl)-5-pentylpyrimidine
CID 129037341
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
4-(5-decyl-2-pyridinyl)-2-fluorobenzonitrile
CID 19859304
4-[5-(4-decylphenyl)pyrimidin-2-yl]-2,6-difluorobenzonitrile
CID 14618825
2-fluoro-4-(5-hexyl-2-pyridinyl)benzonitrile
CID 22008072
4-[[4-(5-decylpyrimidin-2-yl)phenyl]methoxy]-2-fluorobenzonitrile
CID 21288785
2-[4-(2-fluoro-4-heptylphenyl)phenyl]-5-hexylpyrimidine
CID 21270896
2-(3-fluoro-4-heptylphenyl)-5-octylpyrimidine
CID 21270948

Frequently Asked Questions

What is the IUPAC name of 4-[2,6-difluoro-4-(5-pentylpyrimidin-2-yl)phenyl]-2,5-difluorobenzonitrile?
The IUPAC name of 4-[2,6-difluoro-4-(5-pentylpyrimidin-2-yl)phenyl]-2,5-difluorobenzonitrile (CID 19380602) is 4-[2,6-difluoro-4-(5-pentylpyrimidin-2-yl)phenyl]-2,5-difluorobenzonitrile.
What is the SMILES notation for 4-[2,6-difluoro-4-(5-pentylpyrimidin-2-yl)phenyl]-2,5-difluorobenzonitrile?
The canonical SMILES for 4-[2,6-difluoro-4-(5-pentylpyrimidin-2-yl)phenyl]-2,5-difluorobenzonitrile is CCCCCc1cnc(-c2cc(F)c(-c3cc(F)c(C#N)cc3F)c(F)c2)nc1.
What is the InChIKey of 4-[2,6-difluoro-4-(5-pentylpyrimidin-2-yl)phenyl]-2,5-difluorobenzonitrile?
The InChIKey is MOZQFFAMVVMYFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F4N3/c1-2-3-4-5-13-11-28-22(29-12-13)14-6-19(25)21(20(26)7-14)16-9-17(23)15(10-27)8-18(16)24/h6-9,11-12H,2-5H2,1H3.
What are the key properties of 4-[2,6-difluoro-4-(5-pentylpyrimidin-2-yl)phenyl]-2,5-difluorobenzonitrile?
4-[2,6-difluoro-4-(5-pentylpyrimidin-2-yl)phenyl]-2,5-difluorobenzonitrile has a molecular weight of 399.39 g/mol, XLogP of 5.97, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,6-difluoro-4-(5-pentylpyrimidin-2-yl)phenyl]-2,5-difluorobenzonitrile is sourced from PubChem (CID 19380602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).