1-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]azepane

C17H18F3N3 — CID 756537

IUPAC1-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]azepane
SMILESFC(F)(F)c1cc(-c2ccccc2)nc(N2CCCCCC2)n1
InChIInChI=1S/C17H18F3N3/c18-17(19,20)15-12-14(13-8-4-3-5-9-13)21-16(22-15)23-10-6-1-2-7-11-23/h3-5,8-9,12H,1-2,6-7,10-11H2
InChIKeySQCXHDAKPCTOGY-UHFFFAOYSA-N
MW321.35 g/mol
LogP4.54
Rot. Bonds2

About 1-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]azepane

1-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]azepane (PubChem CID 756537) has the molecular formula C17H18F3N3 and a molecular weight of 321.35 g/mol. Its IUPAC name is 1-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]azepane.

Molecular Properties

Compound Name1-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]azepane
PubChem CID756537
Molecular FormulaC17H18F3N3
Molecular Weight321.35 g/mol
Exact Mass321.15
IUPAC Name1-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]azepane
SMILESFC(F)(F)c1cc(-c2ccccc2)nc(N2CCCCCC2)n1
InChIInChI=1S/C17H18F3N3/c18-17(19,20)15-12-14(13-8-4-3-5-9-13)21-16(22-15)23-10-6-1-2-7-11-23/h3-5,8-9,12H,1-2,6-7,10-11H2
InChIKeySQCXHDAKPCTOGY-UHFFFAOYSA-N
XLogP4.54
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.35
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]azepane?
The IUPAC name of 1-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]azepane (CID 756537) is 1-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]azepane.
What is the SMILES notation for 1-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]azepane?
The canonical SMILES for 1-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]azepane is FC(F)(F)c1cc(-c2ccccc2)nc(N2CCCCCC2)n1.
What is the InChIKey of 1-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]azepane?
The InChIKey is SQCXHDAKPCTOGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3N3/c18-17(19,20)15-12-14(13-8-4-3-5-9-13)21-16(22-15)23-10-6-1-2-7-11-23/h3-5,8-9,12H,1-2,6-7,10-11H2.
What are the key properties of 1-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]azepane?
1-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]azepane has a molecular weight of 321.35 g/mol, XLogP of 4.54, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]azepane is sourced from PubChem (CID 756537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).