2-[3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl]-5-(2-fluoro-4-propylphenyl)pyrimidine

C22H16F6N2 — CID 59247662

IUPAC2-[3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl]-5-(2-fluoro-4-propylphenyl)pyrimidine
SMILESCCCc1ccc(-c2cnc(-c3cc(F)c(/C=C/C(F)(F)F)c(F)c3)nc2)c(F)c1
InChIInChI=1S/C22H16F6N2/c1-2-3-13-4-5-16(18(23)8-13)15-11-29-21(30-12-15)14-9-19(24)17(20(25)10-14)6-7-22(26,27)28/h4-12H,2-3H2,1H3/b7-6+
InChIKeyHMIBOHOFYXERJJ-VOTSOKGWSA-N
MW422.37 g/mol
LogP6.76
Rot. Bonds5

About 2-[3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl]-5-(2-fluoro-4-propylphenyl)pyrimidine

2-[3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl]-5-(2-fluoro-4-propylphenyl)pyrimidine (PubChem CID 59247662) has the molecular formula C22H16F6N2 and a molecular weight of 422.37 g/mol. Its IUPAC name is 2-[3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl]-5-(2-fluoro-4-propylphenyl)pyrimidine.

Molecular Properties

Compound Name2-[3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl]-5-(2-fluoro-4-propylphenyl)pyrimidine
PubChem CID59247662
Molecular FormulaC22H16F6N2
Molecular Weight422.37 g/mol
Exact Mass422.12
IUPAC Name2-[3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl]-5-(2-fluoro-4-propylphenyl)pyrimidine
SMILESCCCc1ccc(-c2cnc(-c3cc(F)c(/C=C/C(F)(F)F)c(F)c3)nc2)c(F)c1
InChIInChI=1S/C22H16F6N2/c1-2-3-13-4-5-16(18(23)8-13)15-11-29-21(30-12-15)14-9-19(24)17(20(25)10-14)6-7-22(26,27)28/h4-12H,2-3H2,1H3/b7-6+
InChIKeyHMIBOHOFYXERJJ-VOTSOKGWSA-N
XLogP6.76
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.37
LogP ≤ 56.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

5-(4-ethyl-2-fluorophenyl)-1,3-difluoro-2-[(E)-3,3,3-trifluoroprop-1-enyl]benzene
CID 59247138
5-[4-(4-ethylphenyl)-2-fluorophenyl]-1,3-difluoro-2-[(E)-3,3,3-trifluoroprop-1-enyl]benzene
CID 59247520
5-(2-fluoro-4-propylphenyl)-2-propylpyrimidine
CID 19008485
1,3-difluoro-5-[2-fluoro-4-[2-[4-(4-propylcyclohexyl)cyclohexyl]ethyl]phenyl]-2-[(E)-3,3,3-trifluoroprop-1-enyl]benzene
CID 59246928
2-[4-(2-fluoro-4-propylphenyl)phenyl]ethanol
CID 134432733
2-[3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl]-1,3-difluoro-5-[2-(4-methylphenyl)ethyl]benzene
CID 162555856
2-[4-(3,5-difluoro-4-methylphenyl)-3-fluorophenyl]-5-propylpyrimidine
CID 20708826
[4-[3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl]-3-fluorophenyl] 4-pentylbenzoate
CID 59247696
2-[3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl]-1,3-difluoro-5-(4-pentylphenyl)benzene
CID 59247083
[3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl] 2-fluoro-4-propylbenzoate
CID 59247444
2-[(E)-3-[4-(3,4-difluorophenyl)-3-fluorophenoxy]-3,3-difluoroprop-1-enyl]-1,3-difluoro-5-(4-propylphenyl)benzene
CID 58077448
2-[(E)-3-[3,5-difluoro-4-(trifluoromethyl)phenoxy]-3,3-difluoroprop-1-enyl]-1,3-difluoro-5-[2-fluoro-4-(4-propylphenyl)phenyl]benzene
CID 58077477

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl]-5-(2-fluoro-4-propylphenyl)pyrimidine?
The IUPAC name of 2-[3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl]-5-(2-fluoro-4-propylphenyl)pyrimidine (CID 59247662) is 2-[3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl]-5-(2-fluoro-4-propylphenyl)pyrimidine.
What is the SMILES notation for 2-[3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl]-5-(2-fluoro-4-propylphenyl)pyrimidine?
The canonical SMILES for 2-[3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl]-5-(2-fluoro-4-propylphenyl)pyrimidine is CCCc1ccc(-c2cnc(-c3cc(F)c(/C=C/C(F)(F)F)c(F)c3)nc2)c(F)c1.
What is the InChIKey of 2-[3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl]-5-(2-fluoro-4-propylphenyl)pyrimidine?
The InChIKey is HMIBOHOFYXERJJ-VOTSOKGWSA-N. The full InChI is InChI=1S/C22H16F6N2/c1-2-3-13-4-5-16(18(23)8-13)15-11-29-21(30-12-15)14-9-19(24)17(20(25)10-14)6-7-22(26,27)28/h4-12H,2-3H2,1H3/b7-6+.
What are the key properties of 2-[3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl]-5-(2-fluoro-4-propylphenyl)pyrimidine?
2-[3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl]-5-(2-fluoro-4-propylphenyl)pyrimidine has a molecular weight of 422.37 g/mol, XLogP of 6.76, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl]-5-(2-fluoro-4-propylphenyl)pyrimidine is sourced from PubChem (CID 59247662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).