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

C22H17F7N2 — CID 118501440

IUPAC2-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3,5-difluorophenyl]-5-pentylpyrimidine
SMILESCCCCCc1cnc(-c2cc(F)c(-c3cc(F)c(C(F)(F)F)c(F)c3)c(F)c2)nc1
InChIInChI=1S/C22H17F7N2/c1-2-3-4-5-12-10-30-21(31-11-12)14-8-15(23)19(16(24)9-14)13-6-17(25)20(18(26)7-13)22(27,28)29/h6-11H,2-5H2,1H3
InChIKeyXWCOMHVOAVYERP-UHFFFAOYSA-N
MW442.38 g/mol
LogP7.12
Rot. Bonds6

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

2-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3,5-difluorophenyl]-5-pentylpyrimidine (PubChem CID 118501440) has the molecular formula C22H17F7N2 and a molecular weight of 442.38 g/mol. Its IUPAC name is 2-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3,5-difluorophenyl]-5-pentylpyrimidine.

Molecular Properties

Compound Name2-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3,5-difluorophenyl]-5-pentylpyrimidine
PubChem CID118501440
Molecular FormulaC22H17F7N2
Molecular Weight442.38 g/mol
Exact Mass442.13
IUPAC Name2-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3,5-difluorophenyl]-5-pentylpyrimidine
SMILESCCCCCc1cnc(-c2cc(F)c(-c3cc(F)c(C(F)(F)F)c(F)c3)c(F)c2)nc1
InChIInChI=1S/C22H17F7N2/c1-2-3-4-5-12-10-30-21(31-11-12)14-8-15(23)19(16(24)9-14)13-6-17(25)20(18(26)7-13)22(27,28)29/h6-11H,2-5H2,1H3
InChIKeyXWCOMHVOAVYERP-UHFFFAOYSA-N
XLogP7.12
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.38
LogP ≤ 57.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-[3,5-difluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenyl]-5-pentylpyrimidine
CID 18348269
2-[4-[[4-[3,5-difluoro-4-(3,4,5-trifluorophenyl)phenyl]-3-fluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]-5-pentylpyrimidine
CID 58383539
5-(2,6-difluoro-4-pentylphenyl)-2-(3,5-difluorophenyl)pyrimidine
CID 19380596
2-(3-fluoro-4-heptylphenyl)-5-octylpyrimidine
CID 21270948
2-[3-fluoro-4-(4-fluorophenyl)phenyl]-5-hexylpyrimidine
CID 20708813
2-fluoro-4-(5-octylpyrimidin-2-yl)phenol
CID 135689415
2-(4-butyl-3-fluorophenyl)-5-hexylpyrimidine
CID 21270967
4-[2,6-difluoro-4-(5-pentylpyrimidin-2-yl)phenyl]-2,5-difluorobenzonitrile
CID 19380602
2-[2-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]phenyl]ethynyl]-5-pentylpyridine
CID 144975699
2-[3-fluoro-4-(4-heptylphenyl)phenyl]-5-pentylpyrimidine
CID 21270878
2-[3-fluoro-4-(4-pentylphenyl)phenyl]-5-hexylpyrimidine
CID 21271029

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3,5-difluorophenyl]-5-pentylpyrimidine?
The IUPAC name of 2-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3,5-difluorophenyl]-5-pentylpyrimidine (CID 118501440) is 2-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3,5-difluorophenyl]-5-pentylpyrimidine.
What is the SMILES notation for 2-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3,5-difluorophenyl]-5-pentylpyrimidine?
The canonical SMILES for 2-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3,5-difluorophenyl]-5-pentylpyrimidine is CCCCCc1cnc(-c2cc(F)c(-c3cc(F)c(C(F)(F)F)c(F)c3)c(F)c2)nc1.
What is the InChIKey of 2-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3,5-difluorophenyl]-5-pentylpyrimidine?
The InChIKey is XWCOMHVOAVYERP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F7N2/c1-2-3-4-5-12-10-30-21(31-11-12)14-8-15(23)19(16(24)9-14)13-6-17(25)20(18(26)7-13)22(27,28)29/h6-11H,2-5H2,1H3.
What are the key properties of 2-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3,5-difluorophenyl]-5-pentylpyrimidine?
2-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3,5-difluorophenyl]-5-pentylpyrimidine has a molecular weight of 442.38 g/mol, XLogP of 7.12, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3,5-difluorophenyl]-5-pentylpyrimidine is sourced from PubChem (CID 118501440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).