4-chloro-2-[4-(trifluoromethyl)phenyl]-6-[5-(trifluoromethyl)thiophen-3-yl]oxypyrimidine

C16H7ClF6N2OS — CID 15477079

IUPAC4-chloro-2-[4-(trifluoromethyl)phenyl]-6-[5-(trifluoromethyl)thiophen-3-yl]oxypyrimidine
SMILESFC(F)(F)c1ccc(-c2nc(Cl)cc(Oc3csc(C(F)(F)F)c3)n2)cc1
InChIInChI=1S/C16H7ClF6N2OS/c17-12-6-13(26-10-5-11(27-7-10)16(21,22)23)25-14(24-12)8-1-3-9(4-2-8)15(18,19)20/h1-7H
InChIKeyBQIDBYQEUHNYNK-UHFFFAOYSA-N
MW424.75 g/mol
LogP6.69
Rot. Bonds3

About 4-chloro-2-[4-(trifluoromethyl)phenyl]-6-[5-(trifluoromethyl)thiophen-3-yl]oxypyrimidine

4-chloro-2-[4-(trifluoromethyl)phenyl]-6-[5-(trifluoromethyl)thiophen-3-yl]oxypyrimidine (PubChem CID 15477079) has the molecular formula C16H7ClF6N2OS and a molecular weight of 424.75 g/mol. Its IUPAC name is 4-chloro-2-[4-(trifluoromethyl)phenyl]-6-[5-(trifluoromethyl)thiophen-3-yl]oxypyrimidine.

Molecular Properties

Compound Name4-chloro-2-[4-(trifluoromethyl)phenyl]-6-[5-(trifluoromethyl)thiophen-3-yl]oxypyrimidine
PubChem CID15477079
Molecular FormulaC16H7ClF6N2OS
Molecular Weight424.75 g/mol
Exact Mass423.99
IUPAC Name4-chloro-2-[4-(trifluoromethyl)phenyl]-6-[5-(trifluoromethyl)thiophen-3-yl]oxypyrimidine
SMILESFC(F)(F)c1ccc(-c2nc(Cl)cc(Oc3csc(C(F)(F)F)c3)n2)cc1
InChIInChI=1S/C16H7ClF6N2OS/c17-12-6-13(26-10-5-11(27-7-10)16(21,22)23)25-14(24-12)8-1-3-9(4-2-8)15(18,19)20/h1-7H
InChIKeyBQIDBYQEUHNYNK-UHFFFAOYSA-N
XLogP6.69
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.75
LogP ≤ 56.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[4-(trifluoromethyl)phenyl]-6-[5-(trifluoromethyl)thiophen-3-yl]oxypyrimidine?
The IUPAC name of 4-chloro-2-[4-(trifluoromethyl)phenyl]-6-[5-(trifluoromethyl)thiophen-3-yl]oxypyrimidine (CID 15477079) is 4-chloro-2-[4-(trifluoromethyl)phenyl]-6-[5-(trifluoromethyl)thiophen-3-yl]oxypyrimidine.
What is the SMILES notation for 4-chloro-2-[4-(trifluoromethyl)phenyl]-6-[5-(trifluoromethyl)thiophen-3-yl]oxypyrimidine?
The canonical SMILES for 4-chloro-2-[4-(trifluoromethyl)phenyl]-6-[5-(trifluoromethyl)thiophen-3-yl]oxypyrimidine is FC(F)(F)c1ccc(-c2nc(Cl)cc(Oc3csc(C(F)(F)F)c3)n2)cc1.
What is the InChIKey of 4-chloro-2-[4-(trifluoromethyl)phenyl]-6-[5-(trifluoromethyl)thiophen-3-yl]oxypyrimidine?
The InChIKey is BQIDBYQEUHNYNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H7ClF6N2OS/c17-12-6-13(26-10-5-11(27-7-10)16(21,22)23)25-14(24-12)8-1-3-9(4-2-8)15(18,19)20/h1-7H.
What are the key properties of 4-chloro-2-[4-(trifluoromethyl)phenyl]-6-[5-(trifluoromethyl)thiophen-3-yl]oxypyrimidine?
4-chloro-2-[4-(trifluoromethyl)phenyl]-6-[5-(trifluoromethyl)thiophen-3-yl]oxypyrimidine has a molecular weight of 424.75 g/mol, XLogP of 6.69, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[4-(trifluoromethyl)phenyl]-6-[5-(trifluoromethyl)thiophen-3-yl]oxypyrimidine is sourced from PubChem (CID 15477079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).