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

C21H17F5N2 — CID 118858566

IUPAC2-[2,3-difluoro-4-[2-(3,4,5-trifluorophenyl)ethyl]phenyl]-5-propylpyrimidine
SMILESCCCc1cnc(-c2ccc(CCc3cc(F)c(F)c(F)c3)c(F)c2F)nc1
InChIInChI=1S/C21H17F5N2/c1-2-3-13-10-27-21(28-11-13)15-7-6-14(18(24)19(15)25)5-4-12-8-16(22)20(26)17(23)9-12/h6-11H,2-5H2,1H3
InChIKeyJIJNZEPGUYPVGP-UHFFFAOYSA-N
MW392.37 g/mol
LogP5.58
Rot. Bonds6

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

2-[2,3-difluoro-4-[2-(3,4,5-trifluorophenyl)ethyl]phenyl]-5-propylpyrimidine (PubChem CID 118858566) has the molecular formula C21H17F5N2 and a molecular weight of 392.37 g/mol. Its IUPAC name is 2-[2,3-difluoro-4-[2-(3,4,5-trifluorophenyl)ethyl]phenyl]-5-propylpyrimidine.

Molecular Properties

Compound Name2-[2,3-difluoro-4-[2-(3,4,5-trifluorophenyl)ethyl]phenyl]-5-propylpyrimidine
PubChem CID118858566
Molecular FormulaC21H17F5N2
Molecular Weight392.37 g/mol
Exact Mass392.13
IUPAC Name2-[2,3-difluoro-4-[2-(3,4,5-trifluorophenyl)ethyl]phenyl]-5-propylpyrimidine
SMILESCCCc1cnc(-c2ccc(CCc3cc(F)c(F)c(F)c3)c(F)c2F)nc1
InChIInChI=1S/C21H17F5N2/c1-2-3-13-10-27-21(28-11-13)15-7-6-14(18(24)19(15)25)5-4-12-8-16(22)20(26)17(23)9-12/h6-11H,2-5H2,1H3
InChIKeyJIJNZEPGUYPVGP-UHFFFAOYSA-N
XLogP5.58
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 ≤ 55.58
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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Related Compounds

2-[2,3-difluoro-4-(3,4,5-trifluorophenyl)phenyl]-5-pentylpyrimidine
CID 118593450
2-[2,3-difluoro-4-(3,4,5-trifluorophenyl)phenyl]-5-(5-pentylpyrimidin-2-yl)pyrimidine
CID 118593544
2-(2,3-difluoro-4-propylphenyl)-6-fluoro-4-propylphenol
CID 69428161
2-(4-decyl-2,3-difluorophenyl)-5-(5-fluorohexyl)pyrimidine
CID 21197036
1,2,3-trifluoro-5-[2-fluoro-4-[2-(2-fluoro-4-propylphenyl)ethyl]phenyl]benzene
CID 18513410
2,3-dichloro-1-(4-propylphenyl)-4-[2-(3,4,5-trifluorophenyl)ethyl]benzene
CID 118858550
6-[2-[2,3-difluoro-4-(4-propylphenyl)phenyl]ethyl]-1,2,3-trifluoronaphthalene
CID 118858657
2,3-difluoro-1-(2-fluoro-4-propylphenyl)-4-[4-[2-(3,4,5-trifluorophenyl)ethyl]phenyl]benzene
CID 118858881
2-[4-(4-butyl-2,3-difluorophenyl)phenyl]-5-heptylpyrimidine
CID 19103459
2-(5-fluoro-2-methylphenyl)-5-propylpyrimidine
CID 56712109
5-butoxy-2-[5-fluoro-6-[2-(3,4,5-trifluorophenyl)ethyl]naphthalen-2-yl]pyrimidine
CID 139873385
2-[4-[4-(2,3-difluoro-4-prop-2-enoxyphenyl)phenyl]-2,3-difluorophenyl]-5-propylpyrimidine
CID 67732794

Frequently Asked Questions

What is the IUPAC name of 2-[2,3-difluoro-4-[2-(3,4,5-trifluorophenyl)ethyl]phenyl]-5-propylpyrimidine?
The IUPAC name of 2-[2,3-difluoro-4-[2-(3,4,5-trifluorophenyl)ethyl]phenyl]-5-propylpyrimidine (CID 118858566) is 2-[2,3-difluoro-4-[2-(3,4,5-trifluorophenyl)ethyl]phenyl]-5-propylpyrimidine.
What is the SMILES notation for 2-[2,3-difluoro-4-[2-(3,4,5-trifluorophenyl)ethyl]phenyl]-5-propylpyrimidine?
The canonical SMILES for 2-[2,3-difluoro-4-[2-(3,4,5-trifluorophenyl)ethyl]phenyl]-5-propylpyrimidine is CCCc1cnc(-c2ccc(CCc3cc(F)c(F)c(F)c3)c(F)c2F)nc1.
What is the InChIKey of 2-[2,3-difluoro-4-[2-(3,4,5-trifluorophenyl)ethyl]phenyl]-5-propylpyrimidine?
The InChIKey is JIJNZEPGUYPVGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F5N2/c1-2-3-13-10-27-21(28-11-13)15-7-6-14(18(24)19(15)25)5-4-12-8-16(22)20(26)17(23)9-12/h6-11H,2-5H2,1H3.
What are the key properties of 2-[2,3-difluoro-4-[2-(3,4,5-trifluorophenyl)ethyl]phenyl]-5-propylpyrimidine?
2-[2,3-difluoro-4-[2-(3,4,5-trifluorophenyl)ethyl]phenyl]-5-propylpyrimidine has a molecular weight of 392.37 g/mol, XLogP of 5.58, 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-[2-(3,4,5-trifluorophenyl)ethyl]phenyl]-5-propylpyrimidine is sourced from PubChem (CID 118858566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).