2-chloro-5-fluoro-4-(1,1,1-trifluoro-3-methylheptan-2-yl)oxypyrimidine

C12H15ClF4N2O — CID 89060361

IUPAC2-chloro-5-fluoro-4-(1,1,1-trifluoro-3-methylheptan-2-yl)oxypyrimidine
SMILESCCCCC(C)C(Oc1nc(Cl)ncc1F)C(F)(F)F
InChIInChI=1S/C12H15ClF4N2O/c1-3-4-5-7(2)9(12(15,16)17)20-10-8(14)6-18-11(13)19-10/h6-7,9H,3-5H2,1-2H3
InChIKeyIATCCTDLDWXOKN-UHFFFAOYSA-N
MW314.71 g/mol
LogP4.41
Rot. Bonds6

About 2-chloro-5-fluoro-4-(1,1,1-trifluoro-3-methylheptan-2-yl)oxypyrimidine

2-chloro-5-fluoro-4-(1,1,1-trifluoro-3-methylheptan-2-yl)oxypyrimidine (PubChem CID 89060361) has the molecular formula C12H15ClF4N2O and a molecular weight of 314.71 g/mol. Its IUPAC name is 2-chloro-5-fluoro-4-(1,1,1-trifluoro-3-methylheptan-2-yl)oxypyrimidine.

Molecular Properties

Compound Name2-chloro-5-fluoro-4-(1,1,1-trifluoro-3-methylheptan-2-yl)oxypyrimidine
PubChem CID89060361
Molecular FormulaC12H15ClF4N2O
Molecular Weight314.71 g/mol
Exact Mass314.08
IUPAC Name2-chloro-5-fluoro-4-(1,1,1-trifluoro-3-methylheptan-2-yl)oxypyrimidine
SMILESCCCCC(C)C(Oc1nc(Cl)ncc1F)C(F)(F)F
InChIInChI=1S/C12H15ClF4N2O/c1-3-4-5-7(2)9(12(15,16)17)20-10-8(14)6-18-11(13)19-10/h6-7,9H,3-5H2,1-2H3
InChIKeyIATCCTDLDWXOKN-UHFFFAOYSA-N
XLogP4.41
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.71
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-fluoro-4-(1,1,1-trifluoro-3-methylheptan-2-yl)oxypyrimidine?
The IUPAC name of 2-chloro-5-fluoro-4-(1,1,1-trifluoro-3-methylheptan-2-yl)oxypyrimidine (CID 89060361) is 2-chloro-5-fluoro-4-(1,1,1-trifluoro-3-methylheptan-2-yl)oxypyrimidine.
What is the SMILES notation for 2-chloro-5-fluoro-4-(1,1,1-trifluoro-3-methylheptan-2-yl)oxypyrimidine?
The canonical SMILES for 2-chloro-5-fluoro-4-(1,1,1-trifluoro-3-methylheptan-2-yl)oxypyrimidine is CCCCC(C)C(Oc1nc(Cl)ncc1F)C(F)(F)F.
What is the InChIKey of 2-chloro-5-fluoro-4-(1,1,1-trifluoro-3-methylheptan-2-yl)oxypyrimidine?
The InChIKey is IATCCTDLDWXOKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClF4N2O/c1-3-4-5-7(2)9(12(15,16)17)20-10-8(14)6-18-11(13)19-10/h6-7,9H,3-5H2,1-2H3.
What are the key properties of 2-chloro-5-fluoro-4-(1,1,1-trifluoro-3-methylheptan-2-yl)oxypyrimidine?
2-chloro-5-fluoro-4-(1,1,1-trifluoro-3-methylheptan-2-yl)oxypyrimidine has a molecular weight of 314.71 g/mol, XLogP of 4.41, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-fluoro-4-(1,1,1-trifluoro-3-methylheptan-2-yl)oxypyrimidine is sourced from PubChem (CID 89060361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).