1-(5-bromo-4-cyclopropyl-2-fluorophenyl)-4-[2-(trifluoromethyl)-3-pyridinyl]butane-1,3-dione

C19H14BrF4NO2 — CID 160637024

IUPAC1-(5-bromo-4-cyclopropyl-2-fluorophenyl)-4-[2-(trifluoromethyl)-3-pyridinyl]butane-1,3-dione
SMILESO=C(CC(=O)c1cc(Br)c(C2CC2)cc1F)Cc1cccnc1C(F)(F)F
InChIInChI=1S/C19H14BrF4NO2/c20-15-8-14(16(21)9-13(15)10-3-4-10)17(27)7-12(26)6-11-2-1-5-25-18(11)19(22,23)24/h1-2,5,8-10H,3-4,6-7H2
InChIKeyRIQYACVCKBPVPP-UHFFFAOYSA-N
MW444.22 g/mol
LogP5.26
Rot. Bonds6

About 1-(5-bromo-4-cyclopropyl-2-fluorophenyl)-4-[2-(trifluoromethyl)-3-pyridinyl]butane-1,3-dione

1-(5-bromo-4-cyclopropyl-2-fluorophenyl)-4-[2-(trifluoromethyl)-3-pyridinyl]butane-1,3-dione (PubChem CID 160637024) has the molecular formula C19H14BrF4NO2 and a molecular weight of 444.22 g/mol. Its IUPAC name is 1-(5-bromo-4-cyclopropyl-2-fluorophenyl)-4-[2-(trifluoromethyl)-3-pyridinyl]butane-1,3-dione.

Molecular Properties

Compound Name1-(5-bromo-4-cyclopropyl-2-fluorophenyl)-4-[2-(trifluoromethyl)-3-pyridinyl]butane-1,3-dione
PubChem CID160637024
Molecular FormulaC19H14BrF4NO2
Molecular Weight444.22 g/mol
Exact Mass443.01
IUPAC Name1-(5-bromo-4-cyclopropyl-2-fluorophenyl)-4-[2-(trifluoromethyl)-3-pyridinyl]butane-1,3-dione
SMILESO=C(CC(=O)c1cc(Br)c(C2CC2)cc1F)Cc1cccnc1C(F)(F)F
InChIInChI=1S/C19H14BrF4NO2/c20-15-8-14(16(21)9-13(15)10-3-4-10)17(27)7-12(26)6-11-2-1-5-25-18(11)19(22,23)24/h1-2,5,8-10H,3-4,6-7H2
InChIKeyRIQYACVCKBPVPP-UHFFFAOYSA-N
XLogP5.26
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.22
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-4-cyclopropyl-2-fluorophenyl)-4-[2-(trifluoromethyl)-3-pyridinyl]butane-1,3-dione?
The IUPAC name of 1-(5-bromo-4-cyclopropyl-2-fluorophenyl)-4-[2-(trifluoromethyl)-3-pyridinyl]butane-1,3-dione (CID 160637024) is 1-(5-bromo-4-cyclopropyl-2-fluorophenyl)-4-[2-(trifluoromethyl)-3-pyridinyl]butane-1,3-dione.
What is the SMILES notation for 1-(5-bromo-4-cyclopropyl-2-fluorophenyl)-4-[2-(trifluoromethyl)-3-pyridinyl]butane-1,3-dione?
The canonical SMILES for 1-(5-bromo-4-cyclopropyl-2-fluorophenyl)-4-[2-(trifluoromethyl)-3-pyridinyl]butane-1,3-dione is O=C(CC(=O)c1cc(Br)c(C2CC2)cc1F)Cc1cccnc1C(F)(F)F.
What is the InChIKey of 1-(5-bromo-4-cyclopropyl-2-fluorophenyl)-4-[2-(trifluoromethyl)-3-pyridinyl]butane-1,3-dione?
The InChIKey is RIQYACVCKBPVPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14BrF4NO2/c20-15-8-14(16(21)9-13(15)10-3-4-10)17(27)7-12(26)6-11-2-1-5-25-18(11)19(22,23)24/h1-2,5,8-10H,3-4,6-7H2.
What are the key properties of 1-(5-bromo-4-cyclopropyl-2-fluorophenyl)-4-[2-(trifluoromethyl)-3-pyridinyl]butane-1,3-dione?
1-(5-bromo-4-cyclopropyl-2-fluorophenyl)-4-[2-(trifluoromethyl)-3-pyridinyl]butane-1,3-dione has a molecular weight of 444.22 g/mol, XLogP of 5.26, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-4-cyclopropyl-2-fluorophenyl)-4-[2-(trifluoromethyl)-3-pyridinyl]butane-1,3-dione is sourced from PubChem (CID 160637024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).