5-[4-(1,2-difluorobuta-1,3-dienyl)phenyl]-2-(3,4,5-trifluorophenyl)pyrimidine

C20H11F5N2 — CID 123901875

IUPAC5-[4-(1,2-difluorobuta-1,3-dienyl)phenyl]-2-(3,4,5-trifluorophenyl)pyrimidine
SMILESC=CC(F)=C(F)c1ccc(-c2cnc(-c3cc(F)c(F)c(F)c3)nc2)cc1
InChIInChI=1S/C20H11F5N2/c1-2-15(21)18(24)12-5-3-11(4-6-12)14-9-26-20(27-10-14)13-7-16(22)19(25)17(23)8-13/h2-10H,1H2
InChIKeyPRFDKEQABZUEDK-UHFFFAOYSA-N
MW374.31 g/mol
LogP6.02
Rot. Bonds4

About 5-[4-(1,2-difluorobuta-1,3-dienyl)phenyl]-2-(3,4,5-trifluorophenyl)pyrimidine

5-[4-(1,2-difluorobuta-1,3-dienyl)phenyl]-2-(3,4,5-trifluorophenyl)pyrimidine (PubChem CID 123901875) has the molecular formula C20H11F5N2 and a molecular weight of 374.31 g/mol. Its IUPAC name is 5-[4-(1,2-difluorobuta-1,3-dienyl)phenyl]-2-(3,4,5-trifluorophenyl)pyrimidine.

Molecular Properties

Compound Name5-[4-(1,2-difluorobuta-1,3-dienyl)phenyl]-2-(3,4,5-trifluorophenyl)pyrimidine
PubChem CID123901875
Molecular FormulaC20H11F5N2
Molecular Weight374.31 g/mol
Exact Mass374.08
IUPAC Name5-[4-(1,2-difluorobuta-1,3-dienyl)phenyl]-2-(3,4,5-trifluorophenyl)pyrimidine
SMILESC=CC(F)=C(F)c1ccc(-c2cnc(-c3cc(F)c(F)c(F)c3)nc2)cc1
InChIInChI=1S/C20H11F5N2/c1-2-15(21)18(24)12-5-3-11(4-6-12)14-9-26-20(27-10-14)13-7-16(22)19(25)17(23)8-13/h2-10H,1H2
InChIKeyPRFDKEQABZUEDK-UHFFFAOYSA-N
XLogP6.02
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.31
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(1,2-difluorobuta-1,3-dienyl)phenyl]-2-(3,4,5-trifluorophenyl)pyrimidine?
The IUPAC name of 5-[4-(1,2-difluorobuta-1,3-dienyl)phenyl]-2-(3,4,5-trifluorophenyl)pyrimidine (CID 123901875) is 5-[4-(1,2-difluorobuta-1,3-dienyl)phenyl]-2-(3,4,5-trifluorophenyl)pyrimidine.
What is the SMILES notation for 5-[4-(1,2-difluorobuta-1,3-dienyl)phenyl]-2-(3,4,5-trifluorophenyl)pyrimidine?
The canonical SMILES for 5-[4-(1,2-difluorobuta-1,3-dienyl)phenyl]-2-(3,4,5-trifluorophenyl)pyrimidine is C=CC(F)=C(F)c1ccc(-c2cnc(-c3cc(F)c(F)c(F)c3)nc2)cc1.
What is the InChIKey of 5-[4-(1,2-difluorobuta-1,3-dienyl)phenyl]-2-(3,4,5-trifluorophenyl)pyrimidine?
The InChIKey is PRFDKEQABZUEDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11F5N2/c1-2-15(21)18(24)12-5-3-11(4-6-12)14-9-26-20(27-10-14)13-7-16(22)19(25)17(23)8-13/h2-10H,1H2.
What are the key properties of 5-[4-(1,2-difluorobuta-1,3-dienyl)phenyl]-2-(3,4,5-trifluorophenyl)pyrimidine?
5-[4-(1,2-difluorobuta-1,3-dienyl)phenyl]-2-(3,4,5-trifluorophenyl)pyrimidine has a molecular weight of 374.31 g/mol, XLogP of 6.02, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(1,2-difluorobuta-1,3-dienyl)phenyl]-2-(3,4,5-trifluorophenyl)pyrimidine is sourced from PubChem (CID 123901875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).