5-bromo-6-chloro-3-(4,4,4-trifluorobutyl)pyrimidin-4-one

C8H7BrClF3N2O — CID 114583441

IUPAC5-bromo-6-chloro-3-(4,4,4-trifluorobutyl)pyrimidin-4-one
SMILESO=c1c(Br)c(Cl)ncn1CCCC(F)(F)F
InChIInChI=1S/C8H7BrClF3N2O/c9-5-6(10)14-4-15(7(5)16)3-1-2-8(11,12)13/h4H,1-3H2
InChIKeyNJIYBUNEWXRTCE-UHFFFAOYSA-N
MW319.51 g/mol
LogP3.00
Rot. Bonds3

About 5-bromo-6-chloro-3-(4,4,4-trifluorobutyl)pyrimidin-4-one

5-bromo-6-chloro-3-(4,4,4-trifluorobutyl)pyrimidin-4-one (PubChem CID 114583441) has the molecular formula C8H7BrClF3N2O and a molecular weight of 319.51 g/mol. Its IUPAC name is 5-bromo-6-chloro-3-(4,4,4-trifluorobutyl)pyrimidin-4-one.

Molecular Properties

Compound Name5-bromo-6-chloro-3-(4,4,4-trifluorobutyl)pyrimidin-4-one
PubChem CID114583441
Molecular FormulaC8H7BrClF3N2O
Molecular Weight319.51 g/mol
Exact Mass317.94
IUPAC Name5-bromo-6-chloro-3-(4,4,4-trifluorobutyl)pyrimidin-4-one
SMILESO=c1c(Br)c(Cl)ncn1CCCC(F)(F)F
InChIInChI=1S/C8H7BrClF3N2O/c9-5-6(10)14-4-15(7(5)16)3-1-2-8(11,12)13/h4H,1-3H2
InChIKeyNJIYBUNEWXRTCE-UHFFFAOYSA-N
XLogP3.00
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.51
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5-Bromo-3-(3,3,3-trifluoropropyl)pyrimidin-4-one
CID 66310852
6-Chloro-3-(4,4,4-trifluorobutyl)pyrimidin-4-one
CID 114582148
5,6-Dichloro-3-(4,4,4-trifluorobutyl)pyrimidin-4-one
CID 114583013
5-Bromo-6-chloro-3-(3,3,3-trifluoropropyl)pyrimidin-4-one
CID 114583338
5-Bromo-6-chloro-3-(2,2,2-trifluoroethyl)pyrimidin-4-one
CID 114583350
5-Bromo-6-chloro-3-[3-(2,2,2-trifluoroethoxy)propyl]pyrimidin-4-one
CID 114583364
5-Bromo-6-chloro-3-(difluoromethyl)pyrimidin-4-one
CID 114583482
5-Bromo-6-chloro-3-(2,2-difluoroethyl)pyrimidin-4-one
CID 114583505
5-Bromo-6-chloro-3-(2-fluoroethyl)pyrimidin-4-one
CID 114583599
5-Bromo-6-chloro-3-(3-fluoropropyl)pyrimidin-4-one
CID 114583676
6-Chloro-5-iodo-3-(4,4,4-trifluorobutyl)pyrimidin-4-one
CID 114583866
5-Bromo-3-(4,4,4-trifluorobutyl)pyrimidin-4-one
CID 115517827

Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-chloro-3-(4,4,4-trifluorobutyl)pyrimidin-4-one?
The IUPAC name of 5-bromo-6-chloro-3-(4,4,4-trifluorobutyl)pyrimidin-4-one (CID 114583441) is 5-bromo-6-chloro-3-(4,4,4-trifluorobutyl)pyrimidin-4-one.
What is the SMILES notation for 5-bromo-6-chloro-3-(4,4,4-trifluorobutyl)pyrimidin-4-one?
The canonical SMILES for 5-bromo-6-chloro-3-(4,4,4-trifluorobutyl)pyrimidin-4-one is O=c1c(Br)c(Cl)ncn1CCCC(F)(F)F.
What is the InChIKey of 5-bromo-6-chloro-3-(4,4,4-trifluorobutyl)pyrimidin-4-one?
The InChIKey is NJIYBUNEWXRTCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BrClF3N2O/c9-5-6(10)14-4-15(7(5)16)3-1-2-8(11,12)13/h4H,1-3H2.
What are the key properties of 5-bromo-6-chloro-3-(4,4,4-trifluorobutyl)pyrimidin-4-one?
5-bromo-6-chloro-3-(4,4,4-trifluorobutyl)pyrimidin-4-one has a molecular weight of 319.51 g/mol, XLogP of 3.00, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-chloro-3-(4,4,4-trifluorobutyl)pyrimidin-4-one is sourced from PubChem (CID 114583441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).