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

C11H11F3N2 — CID 101477526

IUPAC2-[4-(trifluoromethyl)phenyl]-1,4,5,6-tetrahydropyrimidine
SMILESFC(F)(F)c1ccc(C2=NCCCN2)cc1
InChIInChI=1S/C11H11F3N2/c12-11(13,14)9-4-2-8(3-5-9)10-15-6-1-7-16-10/h2-5H,1,6-7H2,(H,15,16)
InChIKeyGXSIFUXTFWUFAY-UHFFFAOYSA-N
MW228.22 g/mol
LogP2.45
Rot. Bonds1

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

2-[4-(trifluoromethyl)phenyl]-1,4,5,6-tetrahydropyrimidine (PubChem CID 101477526) has the molecular formula C11H11F3N2 and a molecular weight of 228.22 g/mol. Its IUPAC name is 2-[4-(trifluoromethyl)phenyl]-1,4,5,6-tetrahydropyrimidine.

Molecular Properties

Compound Name2-[4-(trifluoromethyl)phenyl]-1,4,5,6-tetrahydropyrimidine
PubChem CID101477526
Molecular FormulaC11H11F3N2
Molecular Weight228.22 g/mol
Exact Mass228.09
IUPAC Name2-[4-(trifluoromethyl)phenyl]-1,4,5,6-tetrahydropyrimidine
SMILESFC(F)(F)c1ccc(C2=NCCCN2)cc1
InChIInChI=1S/C11H11F3N2/c12-11(13,14)9-4-2-8(3-5-9)10-15-6-1-7-16-10/h2-5H,1,6-7H2,(H,15,16)
InChIKeyGXSIFUXTFWUFAY-UHFFFAOYSA-N
XLogP2.45
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.22
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(trifluoromethyl)phenyl]-1,4,5,6-tetrahydropyrimidine?
The IUPAC name of 2-[4-(trifluoromethyl)phenyl]-1,4,5,6-tetrahydropyrimidine (CID 101477526) is 2-[4-(trifluoromethyl)phenyl]-1,4,5,6-tetrahydropyrimidine.
What is the SMILES notation for 2-[4-(trifluoromethyl)phenyl]-1,4,5,6-tetrahydropyrimidine?
The canonical SMILES for 2-[4-(trifluoromethyl)phenyl]-1,4,5,6-tetrahydropyrimidine is FC(F)(F)c1ccc(C2=NCCCN2)cc1.
What is the InChIKey of 2-[4-(trifluoromethyl)phenyl]-1,4,5,6-tetrahydropyrimidine?
The InChIKey is GXSIFUXTFWUFAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3N2/c12-11(13,14)9-4-2-8(3-5-9)10-15-6-1-7-16-10/h2-5H,1,6-7H2,(H,15,16).
What are the key properties of 2-[4-(trifluoromethyl)phenyl]-1,4,5,6-tetrahydropyrimidine?
2-[4-(trifluoromethyl)phenyl]-1,4,5,6-tetrahydropyrimidine has a molecular weight of 228.22 g/mol, XLogP of 2.45, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(trifluoromethyl)phenyl]-1,4,5,6-tetrahydropyrimidine is sourced from PubChem (CID 101477526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).