2-[2-fluoro-4-(trifluoromethyl)phenyl]-1,4,5,6-tetrahydropyrimidine

C11H10F4N2 — CID 71005943

IUPAC2-[2-fluoro-4-(trifluoromethyl)phenyl]-1,4,5,6-tetrahydropyrimidine
SMILESFc1cc(C(F)(F)F)ccc1C1=NCCCN1
InChIInChI=1S/C11H10F4N2/c12-9-6-7(11(13,14)15)2-3-8(9)10-16-4-1-5-17-10/h2-3,6H,1,4-5H2,(H,16,17)
InChIKeyYXHZTUJSXYOCCV-UHFFFAOYSA-N
MW246.21 g/mol
LogP2.58
Rot. Bonds1

About 2-[2-fluoro-4-(trifluoromethyl)phenyl]-1,4,5,6-tetrahydropyrimidine

2-[2-fluoro-4-(trifluoromethyl)phenyl]-1,4,5,6-tetrahydropyrimidine (PubChem CID 71005943) has the molecular formula C11H10F4N2 and a molecular weight of 246.21 g/mol. Its IUPAC name is 2-[2-fluoro-4-(trifluoromethyl)phenyl]-1,4,5,6-tetrahydropyrimidine.

Molecular Properties

Compound Name2-[2-fluoro-4-(trifluoromethyl)phenyl]-1,4,5,6-tetrahydropyrimidine
PubChem CID71005943
Molecular FormulaC11H10F4N2
Molecular Weight246.21 g/mol
Exact Mass246.08
IUPAC Name2-[2-fluoro-4-(trifluoromethyl)phenyl]-1,4,5,6-tetrahydropyrimidine
SMILESFc1cc(C(F)(F)F)ccc1C1=NCCCN1
InChIInChI=1S/C11H10F4N2/c12-9-6-7(11(13,14)15)2-3-8(9)10-16-4-1-5-17-10/h2-3,6H,1,4-5H2,(H,16,17)
InChIKeyYXHZTUJSXYOCCV-UHFFFAOYSA-N
XLogP2.58
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.21
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[2-fluoro-4-(trifluoromethyl)phenyl]-1,4,5,6-tetrahydropyrimidine?
The IUPAC name of 2-[2-fluoro-4-(trifluoromethyl)phenyl]-1,4,5,6-tetrahydropyrimidine (CID 71005943) is 2-[2-fluoro-4-(trifluoromethyl)phenyl]-1,4,5,6-tetrahydropyrimidine.
What is the SMILES notation for 2-[2-fluoro-4-(trifluoromethyl)phenyl]-1,4,5,6-tetrahydropyrimidine?
The canonical SMILES for 2-[2-fluoro-4-(trifluoromethyl)phenyl]-1,4,5,6-tetrahydropyrimidine is Fc1cc(C(F)(F)F)ccc1C1=NCCCN1.
What is the InChIKey of 2-[2-fluoro-4-(trifluoromethyl)phenyl]-1,4,5,6-tetrahydropyrimidine?
The InChIKey is YXHZTUJSXYOCCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F4N2/c12-9-6-7(11(13,14)15)2-3-8(9)10-16-4-1-5-17-10/h2-3,6H,1,4-5H2,(H,16,17).
What are the key properties of 2-[2-fluoro-4-(trifluoromethyl)phenyl]-1,4,5,6-tetrahydropyrimidine?
2-[2-fluoro-4-(trifluoromethyl)phenyl]-1,4,5,6-tetrahydropyrimidine has a molecular weight of 246.21 g/mol, XLogP of 2.58, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-fluoro-4-(trifluoromethyl)phenyl]-1,4,5,6-tetrahydropyrimidine is sourced from PubChem (CID 71005943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).