4-fluoro-2-[2-fluoro-5-[7-(trifluoromethyl)imidazo[1,2-a]pyrimidin-3-yl]phenyl]benzonitrile

C20H9F5N4 — CID 10200975

IUPAC4-fluoro-2-[2-fluoro-5-[7-(trifluoromethyl)imidazo[1,2-a]pyrimidin-3-yl]phenyl]benzonitrile
SMILESN#Cc1ccc(F)cc1-c1cc(-c2cnc3nc(C(F)(F)F)ccn23)ccc1F
InChIInChI=1S/C20H9F5N4/c21-13-3-1-12(9-26)14(8-13)15-7-11(2-4-16(15)22)17-10-27-19-28-18(20(23,24)25)5-6-29(17)19/h1-8,10H
InChIKeyMTOXGGJOEHOEJT-UHFFFAOYSA-N
MW400.31 g/mol
LogP5.23
Rot. Bonds2

About 4-fluoro-2-[2-fluoro-5-[7-(trifluoromethyl)imidazo[1,2-a]pyrimidin-3-yl]phenyl]benzonitrile

4-fluoro-2-[2-fluoro-5-[7-(trifluoromethyl)imidazo[1,2-a]pyrimidin-3-yl]phenyl]benzonitrile (PubChem CID 10200975) has the molecular formula C20H9F5N4 and a molecular weight of 400.31 g/mol. Its IUPAC name is 4-fluoro-2-[2-fluoro-5-[7-(trifluoromethyl)imidazo[1,2-a]pyrimidin-3-yl]phenyl]benzonitrile.

Molecular Properties

Compound Name4-fluoro-2-[2-fluoro-5-[7-(trifluoromethyl)imidazo[1,2-a]pyrimidin-3-yl]phenyl]benzonitrile
PubChem CID10200975
Molecular FormulaC20H9F5N4
Molecular Weight400.31 g/mol
Exact Mass400.07
IUPAC Name4-fluoro-2-[2-fluoro-5-[7-(trifluoromethyl)imidazo[1,2-a]pyrimidin-3-yl]phenyl]benzonitrile
SMILESN#Cc1ccc(F)cc1-c1cc(-c2cnc3nc(C(F)(F)F)ccn23)ccc1F
InChIInChI=1S/C20H9F5N4/c21-13-3-1-12(9-26)14(8-13)15-7-11(2-4-16(15)22)17-10-27-19-28-18(20(23,24)25)5-6-29(17)19/h1-8,10H
InChIKeyMTOXGGJOEHOEJT-UHFFFAOYSA-N
XLogP5.23
TPSA53.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.31
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-[2-fluoro-5-[7-(trifluoromethyl)imidazo[1,2-a]pyrimidin-3-yl]phenyl]benzonitrile?
The IUPAC name of 4-fluoro-2-[2-fluoro-5-[7-(trifluoromethyl)imidazo[1,2-a]pyrimidin-3-yl]phenyl]benzonitrile (CID 10200975) is 4-fluoro-2-[2-fluoro-5-[7-(trifluoromethyl)imidazo[1,2-a]pyrimidin-3-yl]phenyl]benzonitrile.
What is the SMILES notation for 4-fluoro-2-[2-fluoro-5-[7-(trifluoromethyl)imidazo[1,2-a]pyrimidin-3-yl]phenyl]benzonitrile?
The canonical SMILES for 4-fluoro-2-[2-fluoro-5-[7-(trifluoromethyl)imidazo[1,2-a]pyrimidin-3-yl]phenyl]benzonitrile is N#Cc1ccc(F)cc1-c1cc(-c2cnc3nc(C(F)(F)F)ccn23)ccc1F.
What is the InChIKey of 4-fluoro-2-[2-fluoro-5-[7-(trifluoromethyl)imidazo[1,2-a]pyrimidin-3-yl]phenyl]benzonitrile?
The InChIKey is MTOXGGJOEHOEJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H9F5N4/c21-13-3-1-12(9-26)14(8-13)15-7-11(2-4-16(15)22)17-10-27-19-28-18(20(23,24)25)5-6-29(17)19/h1-8,10H.
What are the key properties of 4-fluoro-2-[2-fluoro-5-[7-(trifluoromethyl)imidazo[1,2-a]pyrimidin-3-yl]phenyl]benzonitrile?
4-fluoro-2-[2-fluoro-5-[7-(trifluoromethyl)imidazo[1,2-a]pyrimidin-3-yl]phenyl]benzonitrile has a molecular weight of 400.31 g/mol, XLogP of 5.23, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-[2-fluoro-5-[7-(trifluoromethyl)imidazo[1,2-a]pyrimidin-3-yl]phenyl]benzonitrile is sourced from PubChem (CID 10200975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).