5-bromo-2-chloro-4-(4,4,4-trifluorobutoxy)pyrimidine

C8H7BrClF3N2O — CID 21114629

IUPAC5-bromo-2-chloro-4-(4,4,4-trifluorobutoxy)pyrimidine
SMILESFC(F)(F)CCCOc1nc(Cl)ncc1Br
InChIInChI=1S/C8H7BrClF3N2O/c9-5-4-14-7(10)15-6(5)16-3-1-2-8(11,12)13/h4H,1-3H2
InChIKeyUUTAOLFWFKZORC-UHFFFAOYSA-N
MW319.51 g/mol
LogP3.61
Rot. Bonds4

About 5-bromo-2-chloro-4-(4,4,4-trifluorobutoxy)pyrimidine

5-bromo-2-chloro-4-(4,4,4-trifluorobutoxy)pyrimidine (PubChem CID 21114629) has the molecular formula C8H7BrClF3N2O and a molecular weight of 319.51 g/mol. Its IUPAC name is 5-bromo-2-chloro-4-(4,4,4-trifluorobutoxy)pyrimidine.

Molecular Properties

Compound Name5-bromo-2-chloro-4-(4,4,4-trifluorobutoxy)pyrimidine
PubChem CID21114629
Molecular FormulaC8H7BrClF3N2O
Molecular Weight319.51 g/mol
Exact Mass317.94
IUPAC Name5-bromo-2-chloro-4-(4,4,4-trifluorobutoxy)pyrimidine
SMILESFC(F)(F)CCCOc1nc(Cl)ncc1Br
InChIInChI=1S/C8H7BrClF3N2O/c9-5-4-14-7(10)15-6(5)16-3-1-2-8(11,12)13/h4H,1-3H2
InChIKeyUUTAOLFWFKZORC-UHFFFAOYSA-N
XLogP3.61
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.51
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-Bromo-2,4-bis(1,1-dimethylethoxy)pyrimidine
CID 818851
5-Bromo-4-methoxypyrimidine
CID 12270081
5-Bromo-2,4-dimethoxypyrimidine
CID 255719
Bis-Pro-5FU
CID 155118873
2-Chloro-5-fluoro-4-methoxypyrimidine
CID 13530704
5-Bromo-2-chloro-4-methoxypyrimidine
CID 3663143
2-Amino-5-bromo-4-methoxypyrimidine
CID 45036937
5-Bromo-2-chloro-4-(propan-2-yloxy)pyrimidine
CID 79076021
5-Bromo-4-cyclobutoxypyrimidin-2-amine
CID 80872179
2-Bromo-5-fluoro-4-methoxypyrimidine
CID 130649827
4-(2,2,2-Trifluoroethoxy)pyrimidin-2-amine
CID 66584553
2,4-Bis(2,2,2-trifluoroethoxy)-5-(trifluoromethyl)pyrimidine
CID 118498160

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-chloro-4-(4,4,4-trifluorobutoxy)pyrimidine?
The IUPAC name of 5-bromo-2-chloro-4-(4,4,4-trifluorobutoxy)pyrimidine (CID 21114629) is 5-bromo-2-chloro-4-(4,4,4-trifluorobutoxy)pyrimidine.
What is the SMILES notation for 5-bromo-2-chloro-4-(4,4,4-trifluorobutoxy)pyrimidine?
The canonical SMILES for 5-bromo-2-chloro-4-(4,4,4-trifluorobutoxy)pyrimidine is FC(F)(F)CCCOc1nc(Cl)ncc1Br.
What is the InChIKey of 5-bromo-2-chloro-4-(4,4,4-trifluorobutoxy)pyrimidine?
The InChIKey is UUTAOLFWFKZORC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BrClF3N2O/c9-5-4-14-7(10)15-6(5)16-3-1-2-8(11,12)13/h4H,1-3H2.
What are the key properties of 5-bromo-2-chloro-4-(4,4,4-trifluorobutoxy)pyrimidine?
5-bromo-2-chloro-4-(4,4,4-trifluorobutoxy)pyrimidine has a molecular weight of 319.51 g/mol, XLogP of 3.61, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-chloro-4-(4,4,4-trifluorobutoxy)pyrimidine is sourced from PubChem (CID 21114629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).